Trigonelline hydrochloride

C7H8ClNO2CAS 6138-41-6173.60 g/mol

Open in Covalent MOL file
N+OO−HCl
Carboxylic acid

Properties

Molecular formula
C7H8ClNO2
Molar mass
173.60 g/mol
Exact mass
173.0244 Da
Melting point
243–244.5 °C (decomposes)
logP
-0.70Crippen estimate
Polar surface area
44.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
6138-41-6
SMILES
C[n+]1cccc(C(=O)[O-])c1.Cl
InChIKey
TZSYLWAXZMNUJB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H

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Names and synonyms

5 names
  • Pyridinium, 3-carboxy-1-methyl-, chloride (1:1)
  • Pyridinium, 3-carboxy-1-methyl-, chloride
  • 3-Carboxy-1-methylpyridinium chloride
  • Trigonelline, chloride
  • N-Methyl-3-carboxypyridinium chloride

Work with Trigonelline hydrochloride

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.

Trigonelline535-83-1Parent compound

Similar compounds

1-Methylnicotinamide chloride1005-24-967 % similar 1-Benzyl-3-carboxypyridinium hydroxide inner salt15990-43-948 % similar Zinc benzoate553-72-046 % similar Ferric benzoate14534-87-342 % similar Calcium benzoate2090-05-342 % similar Silver benzoate532-31-042 % similar Sodium benzoate532-32-142 % similar Lithium benzoate553-54-842 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-methoxy-2-methylpyridine N-oxide122307-41-9 3-Aminobenzoic acid hydrochloride15151-51-6 2-Pyridylacetic acid hydrochloride16179-97-8 2-Chloro-N-((furan-2-yl)methyl)acetamide40914-13-4 3-Pyridylacetic acid hydrochloride6419-36-9 4-Pyridineacetic acid hydrochloride6622-91-9 4-Methylnicotinic acid hydrochloride94015-05-1

Elsewhere

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