AG003T3Q

2398-81-4 | Nicotinic acid N-oxide

AG003T3Q

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CAS Number	2398-81-4
Catalog Number	AG003T3Q(AGN-PC-0JKD71)
Chemical Name	Nicotinic acid N-oxide
EC Number	219-265-0
IUPAC Name	1-oxidopyridin-1-ium-3-carboxylic acid
InChI	InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChI Key	FJCFFCXMEXZEIM-UHFFFAOYSA-N
MDL Number	MFCD00006201
Molecular Formula	C6H5NO3
Molecular Weight	139.1088
SMILES	O=C(C1=C[N+]([O-])=CC=C1)O
UNII	YY03Q39E6L
Synonyms	Nicotinic acid N-oxide, 2398-81-4, Oxiniacic acid, Nicotinic acid 1-oxide, 3-Pyridinecarboxylic acid, 1-oxide, Nicotinic acid oxide, N-Hydroxynicotinic acid, 3-Carboxypyridine N-oxide, 3-Carboxypyridine 1-oxide, 3-Pyridinecarboxylic acid oxide, 3-carboxypyridin-1-ium-1-olate, Pyridine-3-carboxylic acid N-oxide, pyridine-3-carboxylic acid 1-oxide, UNII-YY03Q39E6L, NICOTINIC ACID-N-OXIDE, 1-oxidopyridin-1-ium-3-carboxylic acid, Nicotinic acid N-oxide, 99%, YY03Q39E6L, MFCD00006201, NCGC00166106-01, DSSTox_CID_26543, DSSTox_RID_81707, DSSTox_GSID_46543, Acido oxiniacico, Acide oxiniacique, Acidum oxiniacicum, CAS-2398-81-4, Nicotinic acid, 1-oxide, Oxiniacic acid [INN:DCF], Acide oxiniacique [INN-French], Acido oxiniacico [INN-Spanish], Acidum oxiniacicum [INN-Latin], EINECS 219-265-0, NSC 93890, Nicotinic acidN-oxide, nicotinic-acid-n-oxide, ACMC-1CISR, rarechem al bo 0712, Nicotinic acid, N-oxide, EC 219-265-0, AC1Q73HF, SCHEMBL129209, AC1L292K, ZINC1872, CHEMBL1591725, DTXSID2046543, CTK1A3137, CHEBI:134763, FJCFFCXMEXZEIM-UHFFFAOYSA-N, 3-Pyridinecarboxylicacid, 1-oxide, HMS3264A16, Pharmakon1600-01506168, 1-hydroxypyridine-3-carboxylic acid, NSC93890, specs aj-333/25022123, Tox21_112319, 3-(Oxylatocarbonyl)pyridine 1-oxide, ANW-25281, BBL012227, BDBM50427220, NSC-93890, NSC760387, SBB004182, STK012697, AKOS000120397, Tox21_112319_1, CCG-214004, NSC-760387, NCGC00166106-03, AN-50827, SY112140, DB-046311, TC-114026, FT-0634246, N0497, V2243, MFCD00006201 (97%), A-8610, AB01563244_01, AJ-333/25022123, SR-01000944277, J-015305, SR-01000944277-1, F2191-0174, Z262221670, NicotinicacidN-oxide, Oxiniacic acid [DCF:INN], C6H5NO3, 2-(1-Ethoxyethoxy)ethyl)benzene, 3-Pyridinecarboxylic acid 1-oxide, C6-H5-N-O3, CID16976,

Complexity	137
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	139.027g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	139.11g/mol
Monoisotopic Mass	139.027g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	62.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.6

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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