6-(aminomethyl)pyridine-3-carboxylic acid

• ChemBase ID: 811387
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: OC(=O)c1ccc(nc1)CN
• Canonical SMILES: NCc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4H,3,8H2,(H,10,11)
• InChIKey: KKVJAULLCCGPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(aminomethyl)pyridine-3-carboxylic acid
• Synonyms: 6-AMINOMETHYLNICOTINIC ACID

Database IDs

• CAS Number: 139183-87-2

CALCULATED PROPERTIES

• Acid pKa: 3.5913236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6458063
• LogD (pH = 7.4): -2.6690745
• Log P: -2.643575
• Molar Refractivity: 39.1085 cm^3
• Polarizability: 15.147411 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%