2-(methylamino)pyridine-4-carboxylic acid

• ChemBase ID: 17217
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(cc(ncc1)NC)C(=O)O
• Canonical SMILES: CNc1nccc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-8-6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)
• InChIKey: AEVQBYDPFDRIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876717-53-2
• MDL Number: MFCD07643263
• PubChem SID: 160980524
• PubChem CID: 6484235

CALCULATED PROPERTIES

• Acid pKa: 0.8846408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2267488
• LogD (pH = 7.4): -1.499734
• Log P: -1.2217646
• Molar Refractivity: 41.6646 cm^3
• Polarizability: 14.783003 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false