2-[(pyridin-2-ylmethyl)amino]benzoic acid

• ChemBase ID: 312146
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)O)c(NCc2ncccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NCc1ccccn1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-6-1-2-7-12(11)15-9-10-5-3-4-8-14-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: NCPRURHPFDPBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(pyridin-2-ylmethyl)amino]benzoic acid
• Synonyms: 2-[(2-pyridinylmethyl)amino]benzoic acid

Database IDs

• CAS Number: 5691-02-1
• MDL Number: MFCD07395223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.396733
• LogD (pH = 7.4): -0.37140697
• Log P: 2.0551744
• Molar Refractivity: 65.4415 cm^3
• Polarizability: 24.32703 Å^3
• Polar Surface Area: 62.22 Å^2