3-[(pyridin-3-ylmethyl)amino]benzoic acid

• ChemBase ID: 14780
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(cc(ccc1)C(=O)O)NCc1cccnc1
• Canonical SMILES: OC(=O)c1cccc(c1)NCc1cccnc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: FDOXNJWMRVHSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD04602385
• PubChem SID: 160978087
• PubChem CID: 935607

CALCULATED PROPERTIES

• Acid pKa: 4.499607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74644774
• LogD (pH = 7.4): -0.9529456
• Log P: 0.9918445
• Molar Refractivity: 65.9637 cm^3
• Polarizability: 24.324968 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false