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

• ChemBase ID: 16826
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(NCc2ccncc2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)NCc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: VHINPRZMCMMAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5966-20-1
• MDL Number: MFCD04576374
• PubChem SID: 160980133
• PubChem CID: 935163

CALCULATED PROPERTIES

• Acid pKa: 4.55165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7031255
• LogD (pH = 7.4): -0.96880233
• Log P: 0.9232178
• Molar Refractivity: 65.9637 cm^3
• Polarizability: 24.32399 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