Tag: 100-200

CAESAR models for developmental toxicity was written by Cassano, Antonio;Manganaro, Alberto;Martin, Todd;Young, Douglas;Piclin, Nadege;Pintore, Marco;Bigoni, Davide;Benfenati, Emilio. And the article was included in Chemistry Central Journal in 2010.Synthetic Route of C10H22O3 This article mentions the following:

Background: The new REACH legislation requires assessment of a large number of chems. in the European market for several endpoints. Developmental toxicity is one of the most difficult endpoints to assess, on account of the complexity, length and costs of experiments Following the encouragement of QSAR (in silico) methods provided in the REACH itself, the CAESAR project has developed several models. Results: Two QSAR models for developmental toxicity have been developed, using different statistical/math. methods. Both models performed well. The first makes a classification based on a random forest algorithm, while the second is based on an adaptive fuzzy partition algorithm. The first model has been implemented and inserted into the CAESAR online application, which is java-based software that allows everyone to freely use the models. Conclusions: The CAESAR QSAR models have been developed with the aim to minimize false negatives in order to make them more usable for REACH. The CAESAR online application ensures that both industry and regulators can easily access and use the developmental toxicity model (as well as the models for the other four endpoints). In the experiment, the researchers used many compounds, for example, rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate (cas: 2451-01-6Synthetic Route of C10H22O3).

rel-(1s,4s)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate (cas: 2451-01-6) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Synthetic Route of C10H22O3

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Efficacy of cumin (Cuminum cyminum) and lavender (Lavandula angustifolia) essential oils as anaesthesics in common carp (Cyprinus carpio L.1758) was written by Metin, Secil;Yigit, Nalan Ozgur;Balkaya, Melike;Didinen, Behire Isil;Didinen, Hakan;Ozmen, Ozlem. And the article was included in Aquaculture Research in 2022.COA of Formula: C8H16O This article mentions the following:

In this study, anesthetic effects of cumin and lavender essential oils by comparing with clove oil were determined on common carp. Fish (mean weight of 10 g) were exposed to nine concentrations of essential oils (5-500 mg L-1). Anesthesia induction, recovery times and mean LD of essential oils (10 min LC50 concentration) were evaluated sep. for each fish. In addition, histopathol. effects of essential oils on the fish tissues including hepatopancreas, gill and skin were investigated. The results showed that when the dose of essential oils increased, the time to anesthesia induction was shortened and the time to recovery from anesthesia was prolonged. Cumin essential oil at 300 mg L-1 dose and lavender oil at 400 mg L-1 dose on common carp showed similar anesthetic effects (sedative and deep anesthesia) to clove oil (p > .05). At these concentrations, sedative (Stage 2) and deep anesthesia (Stage 4) induction times were 105 and 187.5 s for cumin and 94 and 194 s for lavender resp. Recovery times at these concentrations were 415 s for cumin and 477.5 s for lavender. Mean LD of essential oils for carp were found as 450 mg L-1 for cumin oil and 500 mg L-1 for lavender oil. Histopathol. examination revealed no lesion in gill, skin and hepatopancreas in essential oils group. In the light of these findings, it was determined that lavender and cumin oils can be used as effective and safe anesthetic in common carp. In the experiment, the researchers used many compounds, for example, Oct-1-en-3-ol (cas: 3391-86-4COA of Formula: C8H16O).

Oct-1-en-3-ol (cas: 3391-86-4) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.COA of Formula: C8H16O

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Alcohol – Wikipedia,
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Total synthesis of (+)-blennolide C and (+)-gonytolide C via spirochromanone was written by Adachi, Kanna;Hasegawa, Sho;Katakawa, Kazuaki;Kumamoto, Takuya. And the article was included in Tetrahedron Letters in 2017.Reference of 1634-34-0 This article mentions the following:

We report the asym. total synthesis of (+)-blennolide C (I) and (+)-gonytolide C (II) isolated from endophytic fungi. The synthesis involved construction of a spirochromanone with a chiral quaternary carbon by the aldol reaction of o-hydroxyacetophenones and optically active α-oxygenated cyclohexenone, followed by cyclization under acidic conditions. Oxidative cleavage of the alkene moiety of the spirochromanone furnished the chromanone diester. Through treating the diester with a Lewis acid, the first total synthesis of (+)-blennolide C was achieved by deprotecting the oxygen functionality of the diester and simultaneous Dieckmann condensation. Total synthesis of (+)-gonytolide C was also achieved by lactone formation from the deprotected diester. In the experiment, the researchers used many compounds, for example, 2′,6′-Dihydroxy-4′-methylacetophenone (cas: 1634-34-0Reference of 1634-34-0).

2′,6′-Dihydroxy-4′-methylacetophenone (cas: 1634-34-0) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Reference of 1634-34-0

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Alcohol – Wikipedia,
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Reductive desilanolation as a route to benzonitriles. An application to a concise synthesis of the aromatic sector of calicheamicin was written by Olson, Steven H.;Danishefsky, Samuel. And the article was included in Tetrahedron Letters in 1994.Product Details of 15777-70-5 This article mentions the following:

The TMS-cyanohydrins of quinones undergo reductive desilanolation in the presence of samarium iodide to form hydroxybenzonitriles. Benzoquinone I was converted to the hexasubstituted aromatic fragment of calicheamicin II by this method. In the experiment, the researchers used many compounds, for example, 4-Hydroxy-3-methylbenzonitrile (cas: 15777-70-5Product Details of 15777-70-5).

4-Hydroxy-3-methylbenzonitrile (cas: 15777-70-5) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Product Details of 15777-70-5

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Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Silver/Palladium Relay Catalyzed Cross-Coupling of N’-Acetyl-8-quinolinesulfonylhydrazide with Alcohols: An Easy Access to 8-Quinolinesulfinate Esters was written by Yadav, Anamika;Ambule, Mayur D.;Kant, Ruchir;Srivastava, Ajay K.. And the article was included in European Journal of Organic Chemistry in 2020.Quality Control of (2,4-Dichlorophenyl)methanol This article mentions the following:

An efficient strategy for the synthesis of unexplored 8-quinolinesulfinate esters has been reported. The method involves in situ generation of quinoline sulfinate from N’-acetylquinoline-8-sulfonohydrazide via silver mediated cleavage followed by palladium-catalyzed cross-coupling with 1° and 2° alcs. to yield sulfinate esters. A variety of substituted alcs. were successfully employed in the reaction. Control experiments performed to understand the mechanism, revealed that the transformation follows a radical pathway and the alc. oxygen get incorporated in the resulting sulfinate esters. Two of the chirally pure alcs. were also used in the transformation to study the diastereoselectivity in the reaction. In order to demonstrate the synthetic utility, a representative allyl quinoline-8-sulfinate (I) was successfully converted into the 8-(allylsulfonyl)quinoline (II) via palladium(II) acetate mediated isomerization. In the experiment, the researchers used many compounds, for example, (2,4-Dichlorophenyl)methanol (cas: 1777-82-8Quality Control of (2,4-Dichlorophenyl)methanol).

(2,4-Dichlorophenyl)methanol (cas: 1777-82-8) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Quality Control of (2,4-Dichlorophenyl)methanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Single Pd-S_x Sites In Situ Coordinated on CdS Surface as Efficient Hydrogen Autotransfer Shuttles for Highly Selective Visible-Light-Driven C-N Coupling was written by Niu, Feng;Tu, Wenguang;Lu, Xinxin;Chi, Haoqiang;Zhu, Heng;Zhu, Xi;Wang, Lu;Xiong, Yujie;Yao, Yingfang;Zhou, Yong;Zou, Zhigang. And the article was included in ACS Catalysis in 2022.Quality Control of (4-Chlorophenyl)methanol This article mentions the following:

Selective synthesis of valuable secondary amines through N-alkylation of amines with alcs. is an important reaction in the modern industry but still remains a challenge in the chem. synthesis technique. Hereby, we report the visible-light-driven photocatalytic N-alkylation of aniline with benzyl alc. over defined single Pd species in situ coordinated on a CdS surface. Encouragingly, an aniline conversion of 100% and an almost 100% product selectivity toward the secondary amine N-benzylaniline are obtained with impressive H₂ production (11.8 mmol g_cat^-1 h^-1). The mechanistic studies reveal that the single Pd-S_x species on the CdS surface can trap photogenerated electrons to endow them with a long lifetime to benefit the vibrational coupling of the hydrogen adsorption on Pd-S_x species and then can serve as an efficient hydrogen autotransfer shuttle for the hydrogenation process toward the formation of the secondary amine N-benzylaniline. In addition, the present catalyst possesses good substrate tolerance for photocatalytic N-alkylation of different alcs. and substituted amines under optimized conditions. This work offers an alternative solar-driven catalytic system for the N-alkylation industry under mild conditions. In the experiment, the researchers used many compounds, for example, (4-Chlorophenyl)methanol (cas: 873-76-7Quality Control of (4-Chlorophenyl)methanol).

(4-Chlorophenyl)methanol (cas: 873-76-7) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Quality Control of (4-Chlorophenyl)methanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Activation of H₂ and CO by sulfur-rich nickel model complexes for [NiFe] hydrogenases and CO dehydrogenases was written by Sellmann, Dieter;Prakash, Raju;Heinemann, Frank W.. And the article was included in European Journal of Inorganic Chemistry in 2004.Category: alcohols-buliding-blocks This article mentions the following:

Reactions of the trinuclear complexes [Ni(^RS₃)]₃ [^HS₃^2- = bis(2-mercaptophenyl)sulfide(2-) (1a) or ^siS₃^2- = bis(2-mercapto-3-trimethylsilylphenyl)sulfide(2-) (1b)] with nucleophiles L (L = NHPnPr₃, NHPCy₃, NHSPh₂, PnPr₃) afforded the corresponding mononuclear complexes [Ni(L)(^RS₃)] [R = si = SiMe₃; L = NHPnPr₃ (2b); L = NHPCy₃ (3a,b); L = NHSPh₂ (4a,b); L = PnPr₃ (5a)]. X-ray structural determinations showed that 2b, 3a, 3b, 4a, and 5a exhibit tetrahedrally distorted planar [Ni(L)(^RS₃)] fragments. Complex 2b dimerizes through intermol. N-H…N hydrogen bonding. In contrast to 2b, complexes 3a and 4a exhibit intramol. hydrogen bonds between thiol groups and NH protons. Complexes 2-4 possess weakly acidic NH protons and undergo D⁺/NH exchange reactions with D₂O or CD₃OD. Complexes 2-4 and [Ni(StBu)(^RS₃)]^– (9a,b) also catalyze D₂/H^– exchange in [D₈]THF/H₂O under an elevated pressure of D₂ (18 bar), as confirmed by ¹H NMR spectroscopy. It is proposed that D₂ heterolysis is achieved through attack of the Lewis-acidic nickel centers and the Broensted-basic sulfur atoms at an η²-D₂ ligand. Complexes 9a and 9b are the first sulfur-only nickel complexes that enable the modeling of the [NiFe] hydrogenase catalyzed D₂/H⁺ exchange reaction. Evidence for labile five-coordinate [Ni(CO)(L)(^RS₃)] has been found in the reaction between [Ni(L)(^RS₃)] complexes and CO. The CO adducts of complexes with nitrogenous ligands L such as N₃^–, NHPR₃ (R = nPr₃, Cy₃), or NHSPh₂ showed rapid consecutive reactions. The reaction between Et₄N[Ni(N₃)(^siS₃)] (8b) and CO gave Et₄N[Ni(NCO)(^siS₃)] (10b), whereas reactions between 2-4 and CO afforded only 1a or 1b. Mechanisms are suggested which have the formation of reactive five-coordinated [Ni(CO)(L)(^RS₃)] intermediates in common. In the experiment, the researchers used many compounds, for example, Sodium 2-methyl-2-propanethiolate (cas: 29364-29-2Category: alcohols-buliding-blocks).

Sodium 2-methyl-2-propanethiolate (cas: 29364-29-2) belongs to alcohols. Similar to water, an alcohol can be pictured as having an sp3 hybridized tetrahedral oxygen atom with nonbonding pairs of electrons occupying two of the four sp3 hybrid orbitals. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Catalyst-Dependent Stereospecific [3,3]-Sigmatropic Rearrangement of Sulfoxide-Ynamides: Divergent Synthesis of Chiral Medium-Sized N,S-Heterocycles was written by Zhu, Guang-Yu;Zhou, Ji-Jia;Liu, Li-Gao;Li, Xiao;Zhu, Xin-Qi;Lu, Xin;Zhou, Jin-Mei;Ye, Long-Wu. And the article was included in Angewandte Chemie, International Edition in 2022.SDS of cas: 2216-51-5 This article mentions the following:

Medium-sized N,S-heterocycles have received tremendous interest due to their biol. activities and potential medical applications. However, asym. synthesis of these compounds are extremely rare. Described herein is a catalyst-dependent [3,3]-sigmatropic rearrangement of sulfoxide-ynamides, enabling divergent and atom-economic synthesis of a series of valuable medium-sized N,S-heterocycles in moderate to good yields with broad substrate scope. Importantly, excellent enantioselectivities have been achieved via an unprecedented chirality-transfer. Moreover, theor. calculations are employed to elucidate the origins of the catalyst-dependent stereospecific [3,3]-rearrangement. In the experiment, the researchers used many compounds, for example, (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol (cas: 2216-51-5SDS of cas: 2216-51-5).

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol (cas: 2216-51-5) belongs to alcohols. A strong base can deprotonate an alcohol to yield an alkoxide ion (R―O−). For example, sodamide (NaNH2), a very strong base, abstracts the hydrogen atom of an alcohol. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.SDS of cas: 2216-51-5

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

In situ formation of ligand and catalyst-application in ruthenium-catalyzed enantioselective reduction of ketones was written by Vaestilae, Patrik;Wettergren, Jenny;Adolfsson, Hans. And the article was included in Chemical Communications (Cambridge, United Kingdom) in 2005.Quality Control of (S)-1-(2-Fluorophenyl)ethanol This article mentions the following:

The direct in situ formation of highly efficient ruthenium-catalysts for the asym. reduction of ketones was obtained by combining chiral ligand building blocks with a ruthenium precursor. A catalyst was formed from a pseudo-dipeptide generated in situ from N-[(1,1-dimethylethoxy)carbonyl]-L-alanine and (S)-1-amino-2-propanol and tetra(chloro)bis(p-cymene)diruthenium. In the experiment, the researchers used many compounds, for example, (S)-1-(2-Fluorophenyl)ethanol (cas: 171032-87-4Quality Control of (S)-1-(2-Fluorophenyl)ethanol).

(S)-1-(2-Fluorophenyl)ethanol (cas: 171032-87-4) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. A multistep synthesis may use Grignard-like reactions to form an alcohol with the desired carbon structure, followed by reactions to convert the hydroxyl group of the alcohol to the desired functionality.Quality Control of (S)-1-(2-Fluorophenyl)ethanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

From Deep Eutectic Solvents to Nitrogen-rich Ordered Mesoporous Carbons: A Powerful Host for the Immobilization of Palladium Nanoparticles in the Aerobic Oxidation of Alcohols was written by Zahra Alizadeh, Seyedeh;Karimi, Babak;Vali, Hojatollah. And the article was included in ChemCatChem in 2022.Name: (4-Chlorophenyl)methanol This article mentions the following:

The preparation of a nitrogen-rich ordered mesoporous carbon (DNOMC) with three-dimensional cubic structure was established via carbonization of a green, inexpensive and safe deep eutectic solvent consisting of choline chloride salt and D-glucose in the presence of KIT-6 template for the first time. The materials were characterized by TEM, N₂ adsorption-desorption anal., XPS, TGA, CHN, and FT-IR. The DNOMC was shown to be a powerful support for the immobilization of palladium nanoparticles. The Pd@DNOMC catalyst exhibited high activity in the selective aerobic oxidation of various activated and non-activated primary and secondary benzylic as well as linear and cyclic aliphatic alcs. to the corresponding carboxylic acids RCOOH [R = hexyl, Ph, 4-MeC₆H₄, etc.] and ketones R¹C(O)R² [R¹ = Me, Ph; R² = Me, pentyl, hexyl; R¹R² = (CH₂)₆, (CH₂)₇] in pure water under mol. oxygen. The catalyst system could successfully be reused at least ten times without any significant decrease in either activity or selectivity. It was worth noting that, the hot filtration strongly showed that the catalyst worked in a boomerang-type catalyst pathway. In the experiment, the researchers used many compounds, for example, (4-Chlorophenyl)methanol (cas: 873-76-7Name: (4-Chlorophenyl)methanol).

(4-Chlorophenyl)methanol (cas: 873-76-7) belongs to alcohols. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Under carefully controlled conditions, simple alcohols can undergo intermolecular dehydration to give ethers. This reaction is effective only with methanol, ethanol, and other simple primary alcohols.Name: (4-Chlorophenyl)methanol

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts