6-methyl-2-(methylamino)pyridine-3-carboxylic acid

• ChemBase ID: 88569
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1c(c(ccc1C)C(=O)O)NC
• Canonical SMILES: CNc1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-5-3-4-6(8(11)12)7(9-2)10-5/h3-4H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: UBKYMSYGVDXKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(methylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(methylamino)pyridine-3-carboxylic acid
• Synonyms: 2-Methylamine-6-methylnicotinic acid; 6-methyl-2-(methylamino)nicotinic acid

Database IDs

• CAS Number: 155790-12-8
• MDL Number: MFCD04038975
• PubChem SID: 162075495
• PubChem CID: 14929599

CALCULATED PROPERTIES

• Acid pKa: 2.7293575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88041025
• LogD (pH = 7.4): -1.1512989
• Log P: -0.87618035
• Molar Refractivity: 46.2561 cm^3
• Polarizability: 16.539145 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C; 197 - 199°C
• Hydrophobicity(logP): 2.336

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%