7-Cyanonaphthalene-2-carboxylic Acid - CAS 5043-08-3

Catalog:	BB069121
Product Name:	7-Cyanonaphthalene-2-carboxylic Acid
CAS:	5043-08-3
Synonyms:	7-Cyano-2-naphthoic Acid (7CI,8CI); 7-Cyano-2-naphthalenecarboxylic Acid;7-Cyano-2-naphthoic Acid

Technical Data

IUPAC Name:	7-cyanonaphthalene-2-carboxylic acid
Description:	7-Cyanonaphthalene-2-carboxylic Acid is used in the synthetic preparation of naphthoanilide and naphthalensulfonanilide derivsatives which are potent factor Xa inhibitors. FXa is a is a serine protease which plays a pivotal role in the mammalian coagulation cascade.
Molecular Weight:	197.19
Molecular Formula:	C12H7NO2
Canonical SMILES:	C1=CC(=CC2=C1C=CC(=C2)C(=O)O)C#N
InChI:	InChI=1S/C12H7NO2/c13-7-8-1-2-9-3-4-10(12(14)15)6-11(9)5-8/h1-6H,(H,14,15)
InChI Key:	QDGDSTIWXLBLNR-UHFFFAOYSA-N
References:	Hirayama, F.; et al. Bioorganic Med. Chem., 10, 2597 (2002).

Complexity:	304
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.047678466
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	197.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3