4-Chlorobut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate - CAS 127755-21-9

Catalog:	BB062318
Product Name:	4-Chlorobut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CAS:	127755-21-9
Synonyms:	α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-Chloro-2-butyn-1-yl Ester; 4-Chlorobutyn-2-yl 2-hydroxy-cyclohexylbenzoate; Oxybutynin impurity α-Cyclohexyl-α-hydroxybenzeneacetic Acid 4-Chloro-2-butynyl Ester

Technical Data

IUPAC Name:	4-chlorobut-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Description:	4-Chlorobut-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate is used as a reactant in the preparation of ubstituted glycolic acid 4-alkylamino-2-butynyl ester derivatives as antispasmodics and for regulation of urination. Oxybutynin (O868525) impurity.
Molecular Weight:	320.81
Molecular Formula:	C18H21ClO3
Canonical SMILES:	C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)OCC#CCCl)O
InChI:	InChI=1S/C18H21ClO3/c19-13-7-8-14-22-17(20)18(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1,3-4,9-10,16,21H,2,5-6,11-14H2
InChI Key:	YRWMJDSLUOLCLB-UHFFFAOYSA-N

Complexity:	424
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	320.1179222
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	320.1179222
Rotatable Bond Count:	5
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4