Trigonelline

C7H7NO2CAS 535-83-1137.14 g/mol

Open in Covalent MOL file
N+OO−
Carboxylic acid

Properties

Molecular formula
C7H7NO2
Molar mass
137.14 g/mol
Exact mass
137.0477 Da
Melting point
234–236 °C
logP
-1.13Crippen estimate
Polar surface area
44.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
535-83-1
SMILES
C[n+]1cccc(C(=O)[O-])c1
InChIKey
WWNNZCOKKKDOPX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Pyridinium, 3-carboxy-1-methyl-, inner salt
  • Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt
  • Betaine nicotinate
  • Caffearine
  • Coffearine
  • Gynesine
  • Trigenolline
  • Coffearin
  • N-Methylnicotinic acid
  • N-Methylnicotinate
  • 1-Methylpyridin-1-ium-3-carboxylate

Work with Trigonelline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Trigonelline hydrochloride6138-41-6Salt

Similar compounds

1-Methylnicotinamide chloride1005-24-958 % similar 1-Benzyl-3-carboxypyridinium hydroxide inner salt15990-43-951 % similar Zinc benzoate553-72-050 % similar Ferric benzoate14534-87-345 % similar Calcium benzoate2090-05-345 % similar Silver benzoate532-31-045 % similar Sodium benzoate532-32-145 % similar Lithium benzoate553-54-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Anthranilic acid118-92-3 Benzodioxol-5-amine14268-66-7 4-Aminobenzoic acid150-13-0 3-Acetoxypyridine17747-43-2 5-Methoxypicolinaldehyde22187-96-8 Methyl picolinate2459-07-6 Methyl isonicotinate2459-09-8 4-Pyridineacetic acid28356-58-3

Elsewhere

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