2-Chloro-4-pyrrol-1-yl-benzoic Acid - CAS 232275-65-9

Catalog:	BB069458
Product Name:	2-Chloro-4-pyrrol-1-yl-benzoic Acid
CAS:	232275-65-9
Synonyms:	2-Chloro-4-(1H-pyrrol-1-yl)benzoic Acid

Technical Data

IUPAC Name:	2-chloro-4-pyrrol-1-ylbenzoic acid
Description:	2-Chloro-4-pyrrol-1-yl-benzoic Acid (CAS# 232275-65-9) can be used as a reactant to synthesize thiazepine derivatives, which act as 11β-HSD1 inhibitors. This chemical compound also can be used for preparation of phenylalanine analogs that possess pharmaceutical activity and can be potentially be used for treatment of integrin α4-mediated cell adhesion.
Molecular Weight:	221.64
Molecular Formula:	C11H8ClNO2
Canonical SMILES:	C1=CN(C=C1)C2=CC(=C(C=C2)C(=O)O)Cl
InChI:	InChI=1S/C11H8ClNO2/c12-10-7-8(13-5-1-2-6-13)3-4-9(10)11(14)15/h1-7H,(H,14,15)
InChI Key:	WXGHISMCEZMVAG-UHFFFAOYSA-N
References:	Hasegawa, T., et al. Jpn. Kokai Tokkyo Koho, 91 (2010); Sircar, I., et al. Jpn. Kokai Tokkyo Koho, 88 (2001)..

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.0243562
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.0243562
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6