[ CAS No. 100-49-2 ] {[proInfo.proName]}

Name: 100-49-2|Cyclohexanemethanol|98%
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DV 2D 3D

3d Animation Molecule Structure of 100-49-2

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Quality Control of [ 100-49-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 100-49-2 ]

SDS Specification

Alternatived Products of [ 100-49-2 ]

Product Details of [ 100-49-2 ]

CAS No. :	100-49-2	MDL No. :	MFCD00001510
Formula :	C₇H₁₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSSAZBXXNIABDN-UHFFFAOYSA-N
M.W :	114.19	Pubchem ID :	7507
Synonyms :		Chemical Name :	Cyclohexanemethanol

Calculated chemistry of [ 100-49-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.81
TPSA :	20.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.36 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.26 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	9.3 mg/ml ; 0.0815 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Safety of [ 100-49-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 100-49-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 100-49-2 ]
Downstream synthetic route of [ 100-49-2 ]

[ 100-49-2 ] Synthesis Path-Upstream 1~3

1
[ 100-49-2 ]
[ 2550-36-9 ]

Yield	Reaction Conditions	Operation in experiment
33.3%	With pyridine; phosphorus tribromide In toluene at 0 - 20℃; for 11 h; Large scale	1.4 kg of the colorless liquid, 8.4 L of toluene and 969.8 g of pyridine were added to a 20 L four-neck flask, the system was cooled to 0 to 10° C., then a mixture of 1.66 kg of phosphorus tribromide and 7 L of toluene was dropwise added, the temperature was controlled below 5° C. The dropwise addition was finished in about 1 h, the temperature was increased to room temperature and reacted for 10 h. Then the temperature was cooled to below 20° C., about 2.5 L of a sodium hydroxide solution having a concentration of 5percent was dropwise added, then 1.85 kg of solid sodium hydroxide was added to form a mixture. Liquid separation was performed for the mixture, an obtained water phase was extracted twice with 4 L of toluene, organic phases obtained after the extraction were combined and washed with saturated salt water, the washed organic phases was dried with anhydrous sodium sulfate and then concentrated to obtain 1.73 kg of a crude product, reduced pressure distillation was performed to obtain 722.8 g of a product having a purity of 97.5percent and a yield of 33.3percent. 1H MR(400 MHz, CDCl₃): δ3.82 (m, 1H), 1.79 to 1.53(m,6H), 1.13 to 0.90 (m, 6H).

Reference： [1] Journal of Organic Chemistry, 1981, vol. 46, # 14, p. 2901 - 2910
[2] Patent: US2016/319312, 2016, A1, . Location in patent: Paragraph 0083
[3] Journal of the American Chemical Society, 1926, vol. 48, p. 2392
[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1906, vol. 142, p. 344[5] Bulletin de la Societe Chimique de France, 1906, vol. <3> 35, p. 548
[6] Journal of Medicinal Chemistry, 1971, vol. 14, # 8, p. 733 - 737
[7] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1982, p. 1017 - 1024
[8] Journal of the American Chemical Society, 1968, vol. 90, # 19, p. 5208 - 5210
[9] Journal of the American Chemical Society, 1980, vol. 102, # 22, p. 6736 - 6744

2
[ 100-49-2 ]
[ 5469-33-0 ]

Yield	Reaction Conditions	Operation in experiment
64%	With 1H-imidazole; iodine; triphenylphosphine In dichloromethane for 0.5 h; Inert atmosphere	Under a nitrogen atmosphere,To a solution of cyclohexane methanol (5.00 mL, 40.7 mmol) in CH 2 Cl 2 (101 mL) at 0 ° C.,Imidazole (3.6 g, 52.9 mmol),PPh 3 (13.9 g, 52.9 mmol) and I 2 (13.4 g, 52.9 mmol) were added,And the mixture was stirred for 30 minutes.after that,CH 2 Cl 2 was added to the reaction solution.The organic layer was washed with waterWashed with water and aqueous sodium thiosulfate solution.The organic layer was dried over Na 2 SO 4 and then concentrated.The concentrate was then filtered through Celite.The filtrate was concentrated. The resulting crude material was purified by column chromatography (silica gel 80 g, pentane) to obtain colorless oily substance 23 (5.82 g, 64percent).

Reference： [1] Patent: JP2017/119691, 2017, A, . Location in patent: Paragraph 0179
[2] Chemische Berichte, 1907, vol. 40, p. 4865
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1906, vol. 142, p. 344[4] Bulletin de la Societe Chimique de France, 1906, vol. <3> 35, p. 548
[5] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1906, vol. 142, p. 344[6] Bulletin de la Societe Chimique de France, 1906, vol. <3> 35, p. 548
[7] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, p. 315 - 326

3
[ 100-49-2 ]
[ 58717-02-5 ]

Reference： [1] Patent: US2016/319312, 2016, A1,

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Technical Information

• Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Alkene Hydration • Alkene Hydration • Appel Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carboxylic Acids React with Alcohols to Form Esters • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Dess-Martin Oxidation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylations Using Alcohols • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation • Heat of Combustion • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrolysis of Haloalkanes • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxymercuration-Demercuration • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Amines • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions of Amines • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Nucleophilic Opening of Oxacyclopropanes • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vicinal Anti Dihydroxylation of Alkenes • Williamson Ether Syntheses

Historical Records

Pharmaceutical Intermediates of
[ 100-49-2 ]

Emixustat Related Intermediates

[ 611-71-2 ]

(R)-2-Hydroxy-2-phenylacetic acid

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Yield	Reaction Conditions	Operation in experiment
99%	With triethylamine; In dichloromethane; at 0 - 20℃; for 6h;Inert atmosphere;	[0313] Methanesulfonyl chloride (65.0 g, 568 mmol) was added to a solution of cyclohexylmethanol (50 g, 437 mmol) and triethylamine (66.2 g, 655 mmol) in DCM (600 mL) at 0 C under N2. After stirring at room temperature for 6 h, the reaction mixture was washed with 1 M HC1 (150 mL) and the aqueous layer was extracted with DCM (200 mL x 2). The combined organic layers were dried over Na2S04 and concentrated to afford the desired product (84 g, 99%) as a yellow oil. [0314] 1H NMR (400 MHz, CDCl3) d (ppm): 4.01 (d, J = 6.0 Hz, 2H), 2.99 (s, 3H), 1.76- 1.65 (m, 6H), 1.30-1.14 (m, 3H), 1.04-0.98 (m, 2H)
96%	With triethylamine; In dichloromethane; at 0℃; for 16h;	Dissolved cyclohexylmethanol (1.071 ml, 8.76 mmol) in Dichloromethane (DCM) (60 ml). Added TEA (2.441 ml, 17.52 mmol) and chilled the reaction in an ice bath to 0 C. Methanesulfonyl chloride (0.817 ml, 10.51 mmol) was added and the reaction was stirred for 16 h. The organic layer was washed with NaHCO3, followed by brine. The organic layer was dried MgSO4, filtered and concentrated to give the title compound (1 .6218 g,8.43 mmol, 96 % yield). 1H NMR (chloroform-d) : 4.04 (d, J=6.0 Hz, 2H), 3.01 (5, 3H),1.67-1.84 (m, 6H), 1.15-1.35 (m, 3H), 0.96-1.09 (m, 2H).
96%	With triethylamine; In dichloromethane; at 0℃; for 0.5h;Inert atmosphere;	To a solution of cycloxehylmethanol (13, 43.79 mmol, 5.00 g, 1.0 eq.) in anhydrous DCM (80mL) methanesulfonyl chloride (48.17 mmol, 5.51 g, 1.10 eq.) and triethyamine (6.9 mL) were added under argon at 0C. The reaction mixture was stirred at 0C for 30 min, washed with ThO (3 x 40 mL), 1N HC1 (2 x 30 mL) and brine, dried over Na2S04 and concentrated under reduced pressure to give crude product as a yellow oil cyclohexylmethyl methanesulfonate (14, 12 g, 96%). Product used further without additional purification.

87%	With triethylamine; In dichloromethane; at 0 - 20℃; for 0.5h;	To a solution of cyclohexylmethanol (2.4 ml, 20 mmol) in CH2Cl2 (42 ml) was addedEt3N (3.0 ml, 22 mmol). The mixture was cooled to 0 C when mesyl chloride (1.7 ml, 22 mmol) was added. It was then stirred at rt for 30 min, diluted with CH2Cl2 (20 ml), washed with IN NaOH (3 x 60 ml), dried over Na2SO4 and concentrated. The crude methanesulfonic acid cyclohexylmethyl ester (3.50 g, 87%) was a yellow oil and was used in the next reaction without purification.
125%	With N-ethyl-N,N-diisopropylamine; In dichloromethane;	Preparation of Methanesulfonic acid cyclohexylmethyl ester (40d): <strong>[100-49-2]Cyclohexylmethanol</strong> (1.25 mL, 10.0 mmol) was dissolved in CH2Cl2 (50 mL), treated with diisopropylethylamine (7.0 mL, 40.0 mmol), cooled to 0 C., treated with methanesulfonyl chloride (0.85 mL, 11.0 mmol), and stirred for 1 hour at room temperature. The reaction was diluted with CH2Cl2 (200 mL), washed with saturated bicarbonate solution and brine, dried over Na2SO4, and concentrated to give 2.42 g (125% crude yield) of the desired product which was used immediately without purification. 1H NMR (CDCl3)delta0.91-1.75 (m, 11 H), 2.96 (s, 3 H), 3.98 (d, 2 H, J=6.3 Hz).
	With triethylamine; In tetrahydrofuran; at 0 - 20℃; for 1h;	General procedure: To a solution of n-pentanol (0.440 g, 5.0 mmol) in THF (20.0 mL) at 0 C were added methansulfonyl chloride (0.465 mL, 6.0 mmol) and triethylamine (0.906 mL, 6.5 mmol). After the mixture was stirred at RT for 1.5 h, a solution of 5-mercapto-1-phenyl-1H-tetrazole (0.891 g, 5.0 mmol) and NaH (0.46 g, 11.5 mmol) in THF (5.0 mL) was added at 0 C. The resulting mixture was stirred at RT for 16 h. The reaction was quenched with sat. NH4Cl aq., and the mixture was extracted with AcOEt (3 10 mL). The combined extracts were washed with brine, dried (MgSO4), and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hex:AcOEt = 8:1) to afford 3a (1.076 g, 86%) as a colorless oil. 1 H NMR (400 MHz, CDCl3) d 0.91 (3H, t, J = 7.3 Hz), 1.31-1.47 (4H, m), 1.83 (2H, quin, J = 7.3 Hz), 3.40 (2H, t, J = 7.3 Hz), 7.51-7.61 (5H, m) [16].

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H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 100-49-2 ] {[proInfo.proName]}

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[ 100-49-2 ] Synthesis Path-Downstream 1~109

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