AG004JXS

854382-06-2 | 2-(pyridin-4-ylmethylamino)nicotinic acid

AG004JXS

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CAS Number	854382-06-2
Catalog Number	AG004JXS(AGN-PC-05G4AJ)
Chemical Name	2-(pyridin-4-ylmethylamino)nicotinic acid
IUPAC Name	2-(pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
InChI	InChI=1S/C12H11N3O2/c16-12(17)10-2-1-5-14-11(10)15-8-9-3-6-13-7-4-9/h1-7H,8H2,(H,14,15)(H,16,17)
InChI Key	LSJUTHAZYSYYJZ-UHFFFAOYSA-N
MDL Number	MFCD11118784
Molecular Formula	C12H11N3O2
Molecular Weight	229.2346
SMILES	O=C(O)C1=C(NCC2=CC=NC=C2)N=CC=C1
Synonyms	854382-06-2, 2-((Pyridin-4-ylmethyl)amino)nicotinic acid, 2-(pyridin-4-ylmethylamino)nicotinic acid, 2-[(4-PYRIDINYLMETHYL)AMINO]NICOTINIC ACID, 2-{[(Pyridin-4-yl)methyl]amino}pyridine-3-carboxylic acid, SCHEMBL1715372, CTK5F5022, DTXSID80651913, KS-000024LT, MFCD11118784, ZINC20561111, AKOS005146032, CP-1006, DS-0959, MP-1068, AK-65924, SC-27884, DB-025719, TR-038002, 2-(methyl(pyridin-4-yl)amino)nicotinic acid, 4CH-009950, FT-0681556, ST24027417, Z5193, 2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxylic acid, C12H11N3O2, A15850,

Complexity	254
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	229.085g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	229.239g/mol
Monoisotopic Mass	229.085g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	75.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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