4-(benzylamino)pyridine-2-carboxylic acid

• ChemBase ID: 244750
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)O)cc(NCc2ccccc2)ccn1
• Canonical SMILES: OC(=O)c1nccc(c1)NCc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)12-8-11(6-7-14-12)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)(H,16,17)
• InChIKey: VCNIHBWVYVCMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(benzylamino)pyridine-2-carboxylic acid
• Synonyms: 4-(benzylamino)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06382850
• PubChem SID: 164300660
• PubChem CID: 2474277

CALCULATED PROPERTIES

• Acid pKa: 2.2043133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3162367
• LogD (pH = 7.4): 0.30242267
• Log P: 0.31574985
• Molar Refractivity: 65.5917 cm^3
• Polarizability: 24.33018 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%