3-Chloro-5-hydroxybenzamide - CAS 917388-33-1

Catalog:	BB062558
Product Name:	3-Chloro-5-hydroxybenzamide
CAS:	917388-33-1
Synonyms:	3-chloro-5-hydroxybenzamide; 5-Chlor-3-hydroxybenzamid

Technical Data

IUPAC Name:	3-chloro-5-hydroxybenzamide
Description:	3-chloro-5-hydroxybenzamide (cas# 917388-33-1) is an intermediate in the preparation of aminoacetamide acyl guanidines as β-secretase (BACE) inhibitors useful in the treatment of neurological disorders.
Molecular Weight:	171.58
Molecular Formula:	C7H6ClNO2
Canonical SMILES:	C1=C(C=C(C=C1O)Cl)C(=O)N
InChI:	InChI=1S/C7H6ClNO2/c8-5-1-4(7(9)11)2-6(10)3-5/h1-3,10H,(H2,9,11)
InChI Key:	ILYOXYCUUMEOFA-UHFFFAOYSA-N
References:	Gerritz, S., et al. U.S. Pat. Appl. Publ. (2006), US 20060287287 A1; Gerritz, S., et al. PCT Int. Appl. (2007), WO 2007002214 A2.

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.0087061
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	171.0087061
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1