α-Cyclohexylmandelic acid - CAS 4335-77-7

Catalog:	BB025394
Product Name:	α-Cyclohexylmandelic acid
CAS:	4335-77-7
Synonyms:	2-cyclohexyl-2-hydroxy-2-phenylacetic acid

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2-cyclohexyl-2-hydroxy-2-phenylacetic acid
Description:	An impurity of Oxybutynin which is a prescription drug to reduce muscle spasms of the bladder and urinary tract.
Molecular Weight:	234.29
Molecular Formula:	C14H18O3
Canonical SMILES:	C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O
InChI:	InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChI Key:	YTRNSQPXEDGWMR-UHFFFAOYSA-N
Boiling Point:	408.6 °C at 760 mmHg
Purity:	98 %
Density:	1.206 g/cm³
MDL:	MFCD00194543
LogP:	2.53910

Publication Number	Title	Priority Date
DE-202020103897-U1	Oxybutynin for intravesical use	20200515
DE-102020111080-A1	Syringe and kit for intravesical use	20200403
DE-202020102254-U1	Syringe and kit for intravesical use	20200403
EP-3888630-A1	Syringe and kit for intravesical application	20200403
US-2021308308-A1	Syringe and kit for intravesical use	20200403

PMID	Publication Date	Title	Journal
22293119	20120501	Conclusive identification of the oxybutynin-hydrolyzing enzyme in human liver	Drug metabolism and disposition: the biological fate of chemicals
20303497	20100430	Separation of alpha-cyclohexylmandelic acid enantiomers using biphasic chiral recognition high-speed counter-current chromatography	Journal of chromatography. A
18849359	20090101	The role of melanin-concentrating hormone-1 receptors in the voiding reflex in rats	The Journal of pharmacology and experimental therapeutics
18383336	20081201	Allosteric kinetics of human carboxylesterase 1: species differences and interindividual variability	Journal of pharmaceutical sciences
16856487	20060401	[Resolution of alpha-cyclohexyl mandelic acid enantiomers by enantioselective extraction in separation system containing tartaric esters and beta-cyclodextrin]	Yao xue xue bao = Acta pharmaceutica Sinica

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Related Functional Groups

Alcohols and Derivatives

[113724-48-4]
(R)-1-(2-Methoxyphenyl)ethanol
[108100-06-7]
(S)-1-(2-Methoxyphenyl)ethanol
[64437-48-5]
(Z)-10-Hexadecenol
[62972-93-4]
(Z)-11-Octadecen-1-ol
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[2892-51-5]
3,4-Dihydroxy-3-cyclobutene-1,2-dione

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

GHS Hazard Statement:	H315 (97.67%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	265
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.125594432
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	234.125594432
Rotatable Bond Count:	3
Topological Polar Surface Area:	57.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3