chempirical

Phenyl 3-pyridinecarboxylate

C12H9NO2CAS 3468-53-9199.21 g/mol

Open in Covalent MOL file
OON
Ester

Properties

Molecular formula
C12H9NO2
Molar mass
199.21 g/mol
Exact mass
199.0633 Da
Melting point
59 °C
Boiling point
166.5 °C (at 9 Torr)
logP
2.30Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
3468-53-9
SMILES
O=C(Oc1ccccc1)c1cccnc1
InChIKey
QEJPOSAIULNDLU-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H

Weigh it out

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

Names and synonyms

4 names
  • 3-Pyridinecarboxylic acid, phenyl ester
  • Nicotinic acid, phenyl ester
  • Phenyl nicotinate
  • NSC 75878

Work with Phenyl 3-pyridinecarboxylate

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

Phenyl benzoate93-99-267 % similar 1,4-Diphenyl 1,4-benzenedicarboxylate1539-04-461 % similar Diphenyl isophthalate744-45-661 % similar Benzyl nicotinate94-44-061 % similar Inositol nicotinate6556-11-260 % similar Methyl nicotinate93-60-760 % similar 1,3-Phenylene dibenzoate94-01-956 % similar p-Biphenylyl benzoate2170-13-054 % 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 4-(4-Pyridyl)benzoic acid4385-76-6 Dictamnine484-29-7 Indophenol500-85-6 5-Nitroacenaphthene602-87-9 2-Nitrobiphenyl86-00-0 4-Nitro-1,1′-biphenyl92-93-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook