AG003HY3

112811-90-2 | 2-(Benzylthio)nicotinic acid

AG003HY3

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CAS Number	112811-90-2
Catalog Number	AG003HY3(AGN-PC-0JVZP2)
Chemical Name	2-(Benzylthio)nicotinic acid
IUPAC Name	2-benzylsulfanylpyridine-3-carboxylic acid
InChI	InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
InChI Key	OJNZDGDYAXCHPB-UHFFFAOYSA-N
MDL Number	MFCD00661380
Molecular Formula	C13H11NO2S
Molecular Weight	245.2969
SMILES	O=C(O)C1=C(SCC2=CC=CC=C2)N=CC=C1
Synonyms	2-(benzylthio)nicotinic acid, 112811-90-2, 2-(benzylsulfanyl)nicotinic acid, 2-benzylsulfanylpyridine-3-carboxylic acid, 2-(benzylsulfanyl)pyridine-3-carboxylic acid, 2-(phenylmethylthio)-3-pyridinecarboxylic acid, 2-[benzylthio]nicotinic acid, 3-Pyridinecarboxylicacid, 2-[(phenylmethyl)thio]-, AJ-333/25006174, 2-Benzylsulfanyl-nicotinic acid, PubChem10737, ACMC-20cuk0, AC1Q5UUI, 2-Benzylthionicotinic acid, ChemDiv3_013058, AC1LFQ53, 2-(Benzylthio)nicotinicAcid, MLS000046237, 3-Pyridinecarboxylic acid, 2-((phenylmethyl)thio)-, SCHEMBL3594763, CHEMBL1486593, CTK0H4672, OJNZDGDYAXCHPB-UHFFFAOYSA-N, HMS1510B12, HMS2446N24, ZINC217951, BCP21422, ZX-AT008665, CB-273, MFCD00661380, SBB053014, 2-Thiobenzypyridine-3-carboxylic acid, AKOS000141734, CS-W010252, KS-0000152Y, 2-(Benzylthio)pyridine-3-carboxylic Acid, AC-25120, AJ-18006, AK-32866, AN-33474, SMR000031848, TS-00746, AX8014593, BC4123398, 4CH-022431, B4088, FT-0642752, ST24039564, 2-(phenylmethylthio)pyridine-3-carboxylic acid, 2-(Phenyl methyl thio)-3-pyridine carboxylic acid, 2-(phenylmethylsulfanyl)pyridine-3-carboxylic acid, 2-[(phenylmethyl)thio]-3-pyridinecarboxylic acid, 811T902, A802662, C-14916, SR-01000144401, I02-0274, J-510343, SR-01000144401-1, 2-(Benzylthio)pyridine-3-carboxylic acid, AldrichCPR, BRD-K92926509-001-01-4, 2-Thiobenzyl nicotinic acid, 2-Thiobenzylnicotinic Acid, 2-ethynyl-5-methoxypyridine, 2-phenylmethylthionicotinic acid, AR-1C8579, CID757779, 3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-, 21808-80-0,

Complexity	254
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	245.051g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	245.296g/mol
Monoisotopic Mass	245.051g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	75.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

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