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10399-13-0

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10399-13-0 Usage

Chemical Properties

Light Yellow Oil

Uses

Different sources of media describe the Uses of 10399-13-0 differently. You can refer to the following data:
1. Methyl 2-Cyclohexyl-2-hydroxyphenylacetate is an impurity of Oxybutynin
2. Methyl 2-Cyclohexyl-2-hydroxyphenylacetate is an impurity of Oxybutynin (O868525).

Check Digit Verification of cas no

The CAS Registry Mumber 10399-13-0 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,0,3,9 and 9 respectively; the second part has 2 digits, 1 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 10399-13:
(7*1)+(6*0)+(5*3)+(4*9)+(3*9)+(2*1)+(1*3)=90
90 % 10 = 0
So 10399-13-0 is a valid CAS Registry Number.
InChI:InChI=1/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3

10399-13-0 Well-known Company Product Price

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  • USP

  • (1485125)  Oxybutynin Related Compound B  United States Pharmacopeia (USP) Reference Standard

  • 10399-13-0

  • 1485125-20MG

  • 14,309.10CNY

  • Detail

10399-13-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name Methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

1.2 Other means of identification

Product number -
Other names Methyl 2-Cyclohexyl-2-hydroxyphenylacetate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:10399-13-0 SDS

10399-13-0Synthetic route

methyl 2-(2'-cyclohexen-1'-yl)-2-hydroxy-2-phenylacetate
424792-59-6

methyl 2-(2'-cyclohexen-1'-yl)-2-hydroxy-2-phenylacetate

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol under 2625.26 Torr; for 10h;69.1%
With triethylamine; palladium-carbon In methanol; hydrogen64.8%
With hydrogen; triethylamine; palladium on activated charcoal In methanol at 40℃; under 11401.1 Torr; for 10h;64.8%
1-bromocyclohexane
108-85-0

1-bromocyclohexane

methyl 2-oxo-2-phenylacetate
15206-55-0

methyl 2-oxo-2-phenylacetate

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
Stage #1: 1-bromocyclohexane With cyclohexyl chloride; iodine; magnesium In tetrahydrofuran at 25 - 75℃; for 2.5h;
Stage #2: methyl 2-oxo-2-phenylacetate In tetrahydrofuran at 6 - 14℃; for 2h;
Stage #3: With hydrogenchloride In water; toluene at 5 - 38℃;
58%
Stage #1: 1-bromocyclohexane With magnesium; iodine In diethyl ether at 20℃; Inert atmosphere; Reflux;
Stage #2: methyl 2-oxo-2-phenylacetate In tetrahydrofuran; diethyl ether at 0 - 20℃; Inert atmosphere;
Stage #3: With ammonium chloride In tetrahydrofuran; diethyl ether at 0℃;
57%
With magnesium In diethyl ether
methyl 2-oxo-2-phenylacetate
15206-55-0

methyl 2-oxo-2-phenylacetate

cyclohexylmagnesium bromide
931-50-0

cyclohexylmagnesium bromide

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
49%
methyl benzilate
76-89-1

methyl benzilate

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With acetic acid; platinum Hydrogenation;
methyl O-acetyl-α-cyclohexyl-α-phenylglycolate
118527-44-9

methyl O-acetyl-α-cyclohexyl-α-phenylglycolate

A

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

B

Cyclohexyl-hydroxy-(4-hydroxy-phenyl)-acetic acid methyl ester
118527-47-2

Cyclohexyl-hydroxy-(4-hydroxy-phenyl)-acetic acid methyl ester

C

Hydroxy-(4-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester
118527-46-1

Hydroxy-(4-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester

Hydroxy-((1R,3R)-3-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester
118527-45-0

Hydroxy-((1R,3R)-3-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester

Hydroxy-((1R,3S)-3-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester
118527-45-0

Hydroxy-((1R,3S)-3-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester

Conditions
ConditionsYield
With diazomethane; potassium hydroxide; ethanol; dihydrogen peroxide; acetic anhydride Product distribution; Different molar ratio;
1-bromocyclohexane
108-85-0

1-bromocyclohexane

(RS)-methyl mandelate
4358-87-6

(RS)-methyl mandelate

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With lithium diisopropyl amide
1-iodocyclohexane
626-62-0

1-iodocyclohexane

(RS)-methyl mandelate
4358-87-6

(RS)-methyl mandelate

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With lithium diisopropyl amide
methyl iodide
74-88-4

methyl iodide

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With sodium hydrogencarbonate In N,N-dimethyl-formamide for 24h; Ambient temperature;
(RS)-methyl mandelate
4358-87-6

(RS)-methyl mandelate

XC6H11

XC6H11

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With lithium diisopropyl amide In tetrahydrofuran at -78 - 20℃;
Benzilic acid
76-93-7

Benzilic acid

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2, glacial AcOH / PtO2 / 28 h / 80 °C / 3102.9 Torr
2: NaHCO3 / dimethylformamide / 24 h / Ambient temperature
View Scheme
methyl 2-oxo-2-phenylacetate
15206-55-0

methyl 2-oxo-2-phenylacetate

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
palladium-carbon In methanol; hydrogen; cyclohexene
1-bromocyclohexane
108-85-0

1-bromocyclohexane

methyl 2-oxo-2-phenylacetate
15206-55-0

methyl 2-oxo-2-phenylacetate

cyclohexyl chloride
542-18-7

cyclohexyl chloride

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
With hydrogenchloride; iodine; magnesium In tetrahydrofuran; toluene58% (42% was by-product other than the objective product)
diazomethyl-trimethyl-silane
18107-18-1

diazomethyl-trimethyl-silane

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
In methanol; hexane; dichloromethane13.7 mg
cyclohexylboronic acid
4441-56-9

cyclohexylboronic acid

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: methanol; water / 2 h / 20 °C / Inert atmosphere
2: dichloromethane; water / 24 h / 25 °C / Inert atmosphere; Sealed tube; Irradiation
3: dichloromethane; methanol; hexane
View Scheme
cyclohexyltrifluoro-λ4-borane potassium salt
446065-11-8

cyclohexyltrifluoro-λ4-borane potassium salt

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dichloromethane; water / 24 h / 25 °C / Inert atmosphere; Sealed tube; Irradiation
2: dichloromethane; methanol; hexane
View Scheme
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions
ConditionsYield
Stage #1: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate With methanol; water; sodium hydroxide for 2h; Reflux;
Stage #2: With hydrogenchloride; water at 0℃; pH=3 - 4;
77%
Stage #1: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate With sodium hydroxide In methanol; water at 65 - 75℃; for 3h;
Stage #2: With hydrogenchloride at 60 - 70℃; pH=1;
Stage #3: at 0 - 5℃; for 2h;
44%
With sodium hydroxide
With potassium hydroxide In ethanol at 20℃;
(5-dimethylaminomethyl-furan-2-yl)-methanol
15433-79-1

(5-dimethylaminomethyl-furan-2-yl)-methanol

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Cyclohexyl-hydroxy-phenyl-acetic acid 5-dimethylaminomethyl-furan-2-ylmethyl ester

Cyclohexyl-hydroxy-phenyl-acetic acid 5-dimethylaminomethyl-furan-2-ylmethyl ester

Conditions
ConditionsYield
With sodium methylate In cyclohexane for 24h; Heating;65%
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

{5-[(Cyclohexyl-methyl-amino)-methyl]-furan-2-yl}-methanol
158786-31-3

{5-[(Cyclohexyl-methyl-amino)-methyl]-furan-2-yl}-methanol

Cyclohexyl-hydroxy-phenyl-acetic acid 5-[(cyclohexyl-methyl-amino)-methyl]-furan-2-ylmethyl ester

Cyclohexyl-hydroxy-phenyl-acetic acid 5-[(cyclohexyl-methyl-amino)-methyl]-furan-2-ylmethyl ester

Conditions
ConditionsYield
With sodium methylate In cyclohexane for 24h; Heating;65%
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

{5-[(Isopropyl-methyl-amino)-methyl]-furan-2-yl}-methanol
158786-33-5

{5-[(Isopropyl-methyl-amino)-methyl]-furan-2-yl}-methanol

Cyclohexyl-hydroxy-phenyl-acetic acid 5-[(isopropyl-methyl-amino)-methyl]-furan-2-ylmethyl ester

Cyclohexyl-hydroxy-phenyl-acetic acid 5-[(isopropyl-methyl-amino)-methyl]-furan-2-ylmethyl ester

Conditions
ConditionsYield
With sodium methylate In cyclohexane for 24h; Heating;60%
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

(4a,6a-dimethyl-tetrahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalen-2a-yl)-methanol
60204-53-7

(4a,6a-dimethyl-tetrahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalen-2a-yl)-methanol

cyclohexyl-hydroxy-phenyl-acetic acid 4a,6a-dimethyl-tetrahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalen-2a-ylmethyl ester

cyclohexyl-hydroxy-phenyl-acetic acid 4a,6a-dimethyl-tetrahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalen-2a-ylmethyl ester

Conditions
ConditionsYield
(i) Na, heptane, (ii) /BRN= 2699068/; Multistep reaction;
1-(2,2-dimethyl-1,3-dioxolan-4-ylmethyl)-4-piperidinol
64445-06-3

1-(2,2-dimethyl-1,3-dioxolan-4-ylmethyl)-4-piperidinol

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Cyclohexyl-hydroxy-phenyl-acetic acid 1-(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-piperidin-4-yl ester
91522-56-4

Cyclohexyl-hydroxy-phenyl-acetic acid 1-(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-piperidin-4-yl ester

Conditions
ConditionsYield
With sodium hydride 1.) oil, 80 deg C; Yield given. Multistep reaction;
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

1-(1,3-dioxolan-2-ylmethyl)-4-piperidinol
91540-18-0

1-(1,3-dioxolan-2-ylmethyl)-4-piperidinol

4-(α-cyclohexyl-α-phenylglycoloyloxy)-1-(1,3-dioxolan-2-ylmethyl)piperidine
91540-22-6

4-(α-cyclohexyl-α-phenylglycoloyloxy)-1-(1,3-dioxolan-2-ylmethyl)piperidine

Conditions
ConditionsYield
With sodium hydride 1.) oil, 80 deg C, 2.) 3 h; Yield given. Multistep reaction;
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
10399-13-0

methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Cyclohexyl phenyl ketone
712-50-5

Cyclohexyl phenyl ketone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: KOH / ethanol / 20 °C
2: 94 percent / (NMe4)Co(III)Me2opba*2H2O*CH3CN; pivalaldehyde; O2 / acetonitrile / 3 h
View Scheme
Multi-step reaction with 2 steps
1: NaOH
2: 94 percent / O2, pivalaldehyde, (NMe4)*2H2O*CH3CN (L = ortho-phenylenebis(N'-methyloxamidate)) / acetonitrile / 2 h / Ambient temperature
View Scheme

10399-13-0Relevant articles and documents

Intermolecular Radical Addition to Ketoacids Enabled by Boron Activation

Xie, Shasha,Li, Defang,Huang, Hanchu,Zhang, Fuyuan,Chen, Yiyun

, p. 16237 - 16242 (2019/10/14)

The intermolecular radical addition to the carbonyl group is difficult due to the facile fragmentation of the resulting alkoxyl radical. To date, the intermolecular radical addition to ketones, a valuable approach to construct quaternary carbon centers, remains a formidable synthetic challenge. Here, we report the first visible-light-induced intermolecular alkyl boronic acid addition to α-ketoacids enabled by the Lewis acid activation. The in situ boron complex formation is confirmed by various spectroscopic measurements and mechanistic probing experiments, which facilitates various alkyl boronic acid addition to the carbonyl group and prevents the cleavage of the newly formed C-C bond. Diversely substituted lactates can be synthesized from readily available alkyl boronic acids and ketoacids at room temperature merely under visible light irradiation, without any additional reagent. This boron activation approach can be extended to alkyl dihydropyridines as radical precursors with external boron reagents for primary, secondary, and tertiary alkyl radical additions. The pharmaceutically useful anticholinergic precursors are easily scaled up in multigrams under metal-free conditions in flow reactors.

Production method of 2-cyclohexyl- 2-hydroxy-2-phenylacetic acid intermediate therefor and production method thereof

-

, (2008/06/13)

The present invention relates to production of 2-cyclohexyl-2-hydroxy-2-phenylacetic acid useful as an intermediate for pharmaceutical products, by an industrial means, economically, safely in a good yield. Novel 2-(2′-cyclohexen-1′-yl)-2-hydroxy-2-phenylacetic acid ester obtained by reacting cyclohexene and benzoylformic acid ester in the presence of a Lewis acid is hydrolyzed and reduced to give 2-cyclohexyl-2-hydroxy-2-phenylacetic acid.

Nucleophilic benzoylation using lithiated methyl mandelate as a synthetic equivalent of the benzoyl carbanion. Oxidative decarboxylation of α-hydroxyacids

Blay, Gonzalo,Fernández, Isabel,Formentin, Pilar,Monje, Belén,Pedro, José R,Ruiz, Rafael

, p. 1075 - 1081 (2007/10/03)

The synthesis of alkyl aryl ketones using lithiated methyl mandelate as a synthetic equivalent of the benzoyl carbanion is reported (Umpolung). The methodology involves alkylation of methyl mandelate, hydrolysis of the ester group and oxidative decarboxylation of the resulting α-hydroxyacids. The last step is carried out in a catalytic aerobic way using a Co(III) complex in the presence of pivalaldehyde under very mild and advantageous conditions. The procedure is also applied to methyl mandelates substituted on the aromatic ring.

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