2-[(pyridin-3-ylmethyl)carbamoyl]benzoic acid

• ChemBase ID: 11068
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(C(=O)NCc2cnccc2)c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1C(=O)NCc1cccnc1
• InChI: InChI=1S/C14H12N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: QKTSHBZADBQZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-ylmethyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(pyridin-3-ylmethyl)carbamoyl]benzoic acid
• Synonyms: N-Pyridin-3-ylmethyl-phthalamic acid

Database IDs

• MDL Number: MFCD00030900
• PubChem SID: 160974375
• PubChem CID: 654317

CALCULATED PROPERTIES

• Acid pKa: 3.6334257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43221626
• LogD (pH = 7.4): -1.9846421
• Log P: 0.23844248
• Molar Refractivity: 69.745 cm^3
• Polarizability: 26.041931 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false