2-(benzylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49897
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(c1cc(ncc1)NCc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NCc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-6-7-14-12(8-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)(H,16,17)
• InChIKey: RIWNMKBVGSKNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132066
• PubChem SID: 162054660
• PubChem CID: 28400273

CALCULATED PROPERTIES

• Acid pKa: 0.88740563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5002927
• LogD (pH = 7.4): 0.18814182
• Log P: 0.506263
• Molar Refractivity: 66.2772 cm^3
• Polarizability: 24.328615 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%