5-Chloro-2-Benzothiazolecarboxylic Acid Sodium Salt - CAS 857081-42-6

Catalog:	BB070365
Product Name:	5-Chloro-2-Benzothiazolecarboxylic Acid Sodium Salt
CAS:	857081-42-6
Synonyms:	5-Chloro-benzothiazole-2-carboxylic Acid Sodium Salt; Sodium 5-Chlorobenzo[d]thiazole-2-carboxylate

Technical Data

IUPAC Name:	sodium5-chloro-1,3-benzothiazole-2-carboxylate
Description:	5-Chloro-2-Benzothiazolecarboxylic Acid Sodium Salt acts as a reagent in the preparation of amino acid biarylsulfonamides as metalloproteinase inhibitors. Reagent for synthesis and characterization of benzothiazoles.
Molecular Weight:	235.62
Molecular Formula:	C8H3ClNNaO2S
Canonical SMILES:	C1=CC2=C(C=C1Cl)N=C(S2)C(=O)[O-].[Na+]
InChI:	InChI=1S/C8H4ClNO2S.Na/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)/q+1/p-1
InChI Key:	NZPDPJARYQCYBZ-UHFFFAOYSA-M
References:	Todesco, P. E. Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 23, 107 (1965); Levin, J. I., et al. From U.S. Pat. Appl. Publ. (2005), US 20050143422 A1 20050630.

Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.9470715
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.9470715
Rotatable Bond Count:	1
Topological Polar Surface Area:	81.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0