chempirical

4-(4-Pyridyl)benzoic acid

C12H9NO2CAS 4385-76-6199.21 g/mol

Open in Covalent MOL file
OHON
Carboxylic acid

Properties

Molecular formula
C12H9NO2
Molar mass
199.21 g/mol
Exact mass
199.0633 Da
Melting point
above 330 °C (decomposes)
logP
2.45Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
4385-76-6
SMILES
O=C(O)c1ccc(-c2ccncc2)cc1
InChIKey
DZLGZIGLHCRIMF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15)

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Names and synonyms

3 names
  • Benzoic acid, 4-(4-pyridinyl)-
  • Benzoic acid, p-4-pyridyl-
  • 4-(4-Pyridinyl)benzoic acid

Work with 4-(4-Pyridyl)benzoic acid

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

Isonicotinic acid55-22-176 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-275 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-264 % similar Terephthalic acid100-21-063 % similar 6-(4-Pyridyl)terephthalic acid1238617-40-762 % similar 4′,4′′′,4′′′′′-Nitrilotris[[1,1′-biphenyl]-4-carboxylic acid]1239602-35-760 % similar 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene1078153-58-859 % similar 4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-656 % similar

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

Same formula

3-Nitrobiphenyl2113-58-8 2-Phenyl-3-pyridinecarboxylic acid33421-39-5 Phenyl 3-pyridinecarboxylate3468-53-9 Dictamnine484-29-7 Indophenol500-85-6 5-Nitroacenaphthene602-87-9 2-Nitrobiphenyl86-00-0 4-Nitro-1,1′-biphenyl92-93-3

Elsewhere

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