5-(aminomethyl)pyridine-2-carboxylic acid

• ChemBase ID: 282548
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1c(C(=O)O)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,3,8H2,(H,10,11)
• InChIKey: VGLKYVZUHILZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(aminomethyl)pyridine-2-carboxylic acid
• Synonyms: 5-(aminomethyl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13174787
• PubChem SID: 180668079
• PubChem CID: 45082040

CALCULATED PROPERTIES

• Acid pKa: 0.5715853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.34571
• LogD (pH = 7.4): -2.3440053
• Log P: -2.3403673
• Molar Refractivity: 39.2587 cm^3
• Polarizability: 15.152389 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.319

Product Information

• Purity: 95%