3-[(pyridin-4-ylmethyl)amino]benzoic acid

• ChemBase ID: 14779
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(cc(ccc1)C(=O)O)NCc1ccncc1
• Canonical SMILES: OC(=O)c1cccc(c1)NCc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: CFXLJICVRPHVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(pyridin-4-ylmethyl)amino]benzoic acid
• Synonyms: 3-[(Pyridin-4-ylmethyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD04560855
• PubChem SID: 160978086
• PubChem CID: 935190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72375196
• LogD (pH = 7.4): -0.93866587
• Log P: 0.9248061
• Molar Refractivity: 65.9637 cm^3
• Polarizability: 24.324717 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.604331

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false