4-[2-(pyridin-2-yl)acetyl]benzoic acid

• ChemBase ID: 311167
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(Cc1ncccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C14H11NO3/c16-13(9-12-3-1-2-8-15-12)10-4-6-11(7-5-10)14(17)18/h1-8H,9H2,(H,17,18)
• InChIKey: LZHHYRMNFIDAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-2-yl)acetyl]benzoic acid
• IUPAC Traditional name: 4-[2-(pyridin-2-yl)acetyl]benzoic acid
• Synonyms: 4-(2-pyridinylacetyl)benzoic acid

Database IDs

• CAS Number: 915920-55-7
• MDL Number: MFCD00226949

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4604362
• LogD (pH = 7.4): -1.071716
• Log P: 1.3075191
• Molar Refractivity: 65.91 cm^3
• Polarizability: 25.086052 Å^3
• Polar Surface Area: 67.26 Å^2