Chemical Properties of Trigonelline (CAS 535-83-1)

Trigonelline

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InChI
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChI Key
WWNNZCOKKKDOPX-UHFFFAOYSA-N
Formula
C7H7NO2
SMILES
C[n+]1cccc(C(=O)[O-])c1
Molecular Weight1
137.14
CAS
535-83-1
Other Names
  • Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt
  • Betaine nicotinate
  • Caffearine
  • Coffearin
  • Coffearine
  • Gynesine
  • Trigenolline
  • Betain nicotinate
  • 3-Carboxy-1-methylpyridinium hydroxide inner salt
  • N-Methylnicotinate
  • N-Methylnicotinic acid
  • N'-Methylnicotinic acid
  • Nicotinic acid N-methylbetaine
  • Trigonellin
  • 1-methylpyridinio-3-carboxylate
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Physical Properties

Property Value Unit Source
log10WS -6.96 Crippen Calculated Property
logPoct/wat -1.125 Crippen Calculated Property
McVol 103.150 ml/mol McGowan Calculated Property

Similar Compounds

Methyl nicotinate. Niacin. Ethyl nicotinate. Nicotinic acid, propyl ester. Isopropyl nicotinate. Oxiniacic acid. Nicotinic acid, 4-methoxyphenyl ester. Nicotinic acid, 2,2-dimethylpropyl ester. Butyl nicotinate. 3-Pyridinecarboxylic acid, trimethylsilyl ester. Nicotinic acid, pentyl ester. 3-Pyridinecarboxylic acid, hexyl ester. Nicotinic acid, tert-butyldimethylsilyl ester. Nicotinic acid, 3-phenylpropyl ester. Nicotinic acid, decyl ester.

Find more compounds similar to Trigonelline.

Sources

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