CAS 535-83-1|Nicotinic acid N- methylbetaine|1-methylpyridin-1-ium-3-carboxylate|Trigonelline|trigonelline|Coffearine|Caffearine|Gynesine|Trigenolline|1-methylnicotinate|N-methyl-nicotinate|Trigenel...

General Information

Structure

Molecular Formula

C₇H₇NO₂

Molecular Mass

137.13598

Exact Mass

137.04767847

Charge

InChI

InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

InChIKey

WWNNZCOKKKDOPX-UHFFFAOYSA-N

Canonic Smiles

C[n+]1cccc(c1)C(=O)[O-]

Isomeric Smiles

O=C([O-])c1ccc[n+](c1)C

Calculated Properties

JChem

LogD (pH = 7.4)

-3.76

LogD (pH = 5.5)

-3.76

Log P

-3.53

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.38

Polar Surface Area

44.01

Polarizability

13.40

Molar Refractivity

48.15

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Nicotinic acid N- methylbetaineTrigonellineCoffearineCaffearineGynesineTrigenolline1-methylnicotinateN-methyl-nicotinateTrigenellineNicotinic acid N-methylbetaineCaffearineCoffearinBetain nicotinateCaffearinN'-MethylnicotinateGynesineN-methylnicotinateTrigonellineN-Methylnicotinate1-Methyl-3-pyridiniumcarboxylateN-methylnicotinateBetaine nicotinate1-Methylpyridinio-3-carboxylate3-Carboxy-1-methylpyridinium hydroxide inner saltTrigonellin

IUPAC name

1-methylpyridin-1-ium-3-carboxylate

IUPAC Traditional name

trigonelline

Names and Identifiers

Registration numbers

CAS Number

535-83-1

CHEBI ID

18123CHEBI:19067CHEBI:7320CHEBI:18123CHEBI:12522

Chemspider ID

5369