Methyl 2-(3-Mercaptophenyl)acetate - CAS 133806-71-0

Catalog:	BB056502
Product Name:	Methyl 2-(3-Mercaptophenyl)acetate
CAS:	133806-71-0
Synonyms:	(3-Mercaptophenyl)acetic Acid Methyl Ester; 3-Mercapto-benzeneacetic Acid Methyl Ester; Methyl (3-Mercaptophenyl)acetate

Technical Data

IUPAC Name:	methyl 2-(3-sulfanylphenyl)acetate
Description:	Methyl 2-(3-Mercaptophenyl)acetate is used as a reactant in the development of novel and selective inhibitors of cytochrome P 450 CYP26A1, the human liver retinoic acid hydroxylase. It is also a useful synthetic intermediate for the preparation of novel anti-inflammatory agents.
Molecular Weight:	182.24
Molecular Formula:	C9H10O2S
Canonical SMILES:	COC(=O)CC1=CC(=CC=C1)S
InChI:	InChI=1S/C9H10O2S/c1-11-9(10)6-7-3-2-4-8(12)5-7/h2-5,12H,6H2,1H3
InChI Key:	XFBPQJQVVAADEG-UHFFFAOYSA-N
References:	Purcell, T., Zard, L. Fr. Demande (1990), FR 2646850 A1 19901116; Diaz, P., et al. J. Med. Chem., 59, 2579 (2016).

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.04015073
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.04015073
Rotatable Bond Count:	3
Topological Polar Surface Area:	27.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9