2-(benzylamino)pyridine-3-carboxylic acid

• ChemBase ID: 42613
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(c(NCc2ccccc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,15)(H,16,17)
• InChIKey: AHAACQWBYCPTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(Benzylamino)nicotinic acid

Database IDs

• CAS Number: 33522-80-4
• MDL Number: MFCD01568566
• PubChem SID: 162047376
• PubChem CID: 214596

CALCULATED PROPERTIES

• Acid pKa: 2.4896672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1805539
• LogD (pH = 7.4): 0.45172527
• Log P: 1.1988951
• Molar Refractivity: 66.2772 cm^3
• Polarizability: 24.3295 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 234 °C; 233-234°C
• Partition Coefficient: 2.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%