AG00I76G

3622-04-6 | Sodium 1,3-benzothiazole-2-carboxylate

AG00I76G

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CAS Number	3622-04-6
Catalog Number	AG00I76G(AGN-PC-0JTBBD)
Chemical Name	Sodium 1,3-benzothiazole-2-carboxylate
IUPAC Name	1,3-benzothiazole-2-carboxylic acid
InChI	InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
InChI Key	UUVDQMYRPUHXPB-UHFFFAOYSA-N
MDL Number	MFCD02682025
Molecular Formula	C8H5NO2S
Molecular Weight	179.1958
SMILES	C(=O)(O)c1nc2c(s1)cccc2
Synonyms	Benzothiazole-2-carboxylic acid, 3622-04-6, 1,3-Benzothiazole-2-carboxylic acid, benzo[d]thiazole-2-carboxylic acid, 2-benzothiazolecarboxylic acid, CHEMBL539642, UUVDQMYRPUHXPB-UHFFFAOYSA-N, BENZOTHIAZOLE-2-CARBOXYLICACID, 2-carboxybenzothiazole, AC1LBM1L, benzothiazole-2-carboxylic, AC1Q5UF5, 2-Benzothiazolecarboxylicacid, SCHEMBL836745, AC1Q744T, CTK1C1847, DTXSID40342850, ZINC158621, KS-00000YL0, KS-00003KN2, 1,3-benzothiazol-2-carboxylic acid, ANW-50562, BDBM50414196, GEO-00279, MFCD02682025, AKOS005256944, CB-3524, CS-W005062, FS-2092, MCULE-7842106080, PB19998, RP03150, 1,3-Benzothiazole-2-carboxylic acid #, AJ-15261, AK-40963, AM803780, BR-40963, 1,3-BENZOTHIAZOLE-2-CARBOXYLICACID, TC-069915, 4CH-004369, W5763, S-4558, 622B046, W-200051, Z56899149, InChI=1/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11, C8H5NO2S, benzo[d]thiazole-2-carboxylicacid, AR-1D9042, CID585053, 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, 3639-12-1,

Complexity	198
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.004g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	179.193g/mol
Monoisotopic Mass	179.004g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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