chempirical

1-Benzyl-3-carboxypyridinium hydroxide inner salt

C13H11NO2CAS 15990-43-9213.24 g/mol

Open in Covalent MOL file
OO−N+
Carboxylic acid

Properties

Molecular formula
C13H11NO2
Molar mass
213.24 g/mol
Exact mass
213.0790 Da
logP
0.39Crippen estimate
Polar surface area
44.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
15990-43-9
SMILES
O=C([O-])c1ccc[n+](Cc2ccccc2)c1
InChIKey
AVWFAACIXBQMBF-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2

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Names and synonyms

10 names
  • Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt
  • Pyridinium, 1-benzyl-3-carboxy-, hydroxide, inner salt
  • Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner salt
  • 1-Benzylpyridinium-3-carboxylate
  • N-Benzylpyridinium-3-carboxylate
  • N-Benzyl nicotinate betaine
  • Lugalvan BPC 48
  • 1-Benzyl-3-carboxylatopyridinium
  • 1-Benzylpyridin-1-ium-3-carboxylate
  • BPC 48

Work with 1-Benzyl-3-carboxypyridinium hydroxide inner salt

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

Similar compounds

Zinc benzoate553-72-051 % similar Potassium benzoate582-25-251 % similar Trigonelline535-83-151 % similar Trigonelline hydrochloride6138-41-648 % similar Ferric benzoate14534-87-347 % similar Calcium benzoate2090-05-347 % similar Silver benzoate532-31-047 % similar Sodium benzoate532-32-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Benzoyl-N-phenylhydroxylamine304-88-1 2-Methoxy-3-dibenzofuranamine5834-17-3 Salicylanilide87-17-2 Fenamic acid91-40-7 Benzyl nicotinate94-44-0

Elsewhere

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