5-(methylamino)pyridine-3-carboxylic acid

• ChemBase ID: 113905
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)O)cc(NC)cnc1
• Canonical SMILES: CNc1cncc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-8-6-2-5(7(10)11)3-9-4-6/h2-4,8H,1H3,(H,10,11)
• InChIKey: XZSWHQCDTYJZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(methylamino)pyridine-3-carboxylic acid
• Synonyms: 5-(Methylamino)nicotinic acid

Database IDs

• CAS Number: 91702-88-4
• MDL Number: MFCD04971939
• PubChem SID: 162100147
• PubChem CID: 2050103

CALCULATED PROPERTIES

• Acid pKa: 2.3783543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2662419
• LogD (pH = 7.4): -2.6890793
• Log P: -1.07788
• Molar Refractivity: 41.3511 cm^3
• Polarizability: 14.78321 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.033

Product Information

• Purity: 95+%