AG0039SM

535-83-1 | 1-Methylpyridinium-3-carboxylate

AG0039SM

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CAS Number	535-83-1
Catalog Number	AG0039SM(AGN-PC-0SFGO4)
Chemical Name	1-Methylpyridinium-3-carboxylate
EC Number	208-620-5
IUPAC Name	1-methylpyridin-1-ium-3-carboxylate
InChI	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChI Key	WWNNZCOKKKDOPX-UHFFFAOYSA-N
MDL Number	MFCD00054262
Molecular Formula	C7H7NO2
Molecular Weight	137.1360
NSC Number	714350
SMILES	C[N+]1=CC(=CC=C1)C(=O)[O-]
UNII	3NQ9N60I00
Synonyms	trigonelline, trigonelline chloride, trigonelline iodide, trigonelline ion, trigonelline tosylate, Trigonelline, 535-83-1, Caffearine, Gynesine, N-Methylnicotinate, Trigenolline, Coffearine, Trigonellin, Coffearin, Betain nicotinate, Betaine nicotinate, 1-methylpyridinium-3-carboxylate, Nicotinic acid N-methylbetaine, 1-Methylpyridinio-3-carboxylate, 1-Methyl-3-pyridiniumcarboxylate, N-Methylnicotinic acid, Trigenelline, Caffearin, 3-Carboxy-1-methylpyridinium hydroxide inner salt, N'-Methylnicotinate, UNII-3NQ9N60I00, CCRIS 1332, EINECS 208-620-5, 1-methylpyridin-1-ium-3-carboxylate, BRN 3905114, CHEBI:18123, 3NQ9N60I00, 3-Carboxy-1-methylpyridinium hydroxide, inner salt, AP-163/40806827, W-105723, Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt, 1-methylpyridine-3-carboxylic acid, 1-methylpyridin-1-ium-3-carboxylic acid, HSDB 7684, 1-methylnicotinate, Trigonelline,(S), N-methyl-nicotinate, Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8CI), N'-Methylnicotinic acid, 6138-40-5, AC1L1KN5, 5-22-02-00143 (Beilstein Handbook Reference), MLS002153895, N-Methylnicotinic acid betaine, SCHEMBL195666, SPECTRUM1500880, CHEMBL350675, Nicotinic acid N- methylbetaine, DTXSID2026230, WWNNZCOKKKDOPX-UHFFFAOYSA-N, HMS2096H08, HMS2234K22, HMS3371K21, HY-N0414, CCG-38517, FCH920428, MFCD00054262, NSC714350, SBB085963, AKOS005067859, LS-1330, NSC-714350, SDCCGMLS-0066739.P001, NCGC00095649-01, NCGC00095649-02, NCGC00095649-03, NCGC00095649-04, AN-45679, AS-17722, SMR001233244, ZB000241, AB0020602, 1-Methyl-Nicotinic Acid Anion(Trigonelline), AB00052974, CS-0008944, FT-0689338, N2788, Pyridinium,3-carboxy-1-methyl-, inner salt, V1545, 1-Methyl-5-(oxylatocarbonyl)pyridinium-3-ide, Pyridinium, 3-carboxy-1-methyl-, inner salt, A14825, C01004, 3-carboxy-1-methyl-Pyridinium hydroxide inner salt, trigonelline ion, trigonelline iodide, Piperidine alkaloid, trigonelline chloride, trigonelline tosylate, C7H7NO2, CID5570, C7-H7-N-O2, ACN-035421, 3-Carboxy-1-methylpyridinium inner salt, C009560, Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt, monohydrate, Trigonelline, 98%, from Trigonella foenum-graecum L. - 20MG 20mg,

Complexity	130
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	137.048g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	137.138g/mol
Monoisotopic Mass	137.048g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	44A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

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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