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

• ChemBase ID: 265663
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)O)c(NCc2cnccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NCc1cccnc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: QSJNZGFTQBXPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 2-[(pyridin-3-ylmethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01764307
• PubChem SID: 164321573
• PubChem CID: 3442459

CALCULATED PROPERTIES

• Acid pKa: 4.409874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2923923
• LogD (pH = 7.4): -0.41374543
• Log P: 1.5695331
• Molar Refractivity: 65.9637 cm^3
• Polarizability: 24.326258 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%