Methyl α-1-Cyclopenten-1-yl-α-hydroxybenzeneacetate - CAS 93101-54-3

Catalog:	BB060260
Product Name:	Methyl α-1-Cyclopenten-1-yl-α-hydroxybenzeneacetate
CAS:	93101-54-3
Synonyms:	Methyl 2-(Cyclopent-1-en-1-yl)-2-hydroxy-2-phenylacetate

Technical Data

IUPAC Name:	methyl 2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate
Description:	Methyl α-1-Cyclopenten-1-yl-α-hydroxybenzeneacetate is used in the synthesis of 3- quinine ester quaternary amine salts used in the preparation of medical formulations for treating and relieving asthma, chronic bronchitis and other chronic obstructive airway diseases.
Molecular Weight:	232.27
Molecular Formula:	C14H16O3
Canonical SMILES:	COC(=O)C(C1=CCCC1)(C2=CC=CC=C2)O
InChI:	InChI=1S/C14H16O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-9,16H,5-6,10H2,1H3
InChI Key:	AUUAWTFNDUYFNB-UHFFFAOYSA-N
References:	Liu, Y., et al. J. Chem. Crystallogr., 38, 491 (2008); Li, J., et al. From Faming Zhuanli Shenqing (2009), CN 101597285 A 20091209.

Complexity:	315
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	232.109944368
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	232.109944368
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2