4-amino-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 68104
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(c1c(cc(nc1)C)N)O
• Canonical SMILES: Cc1cc(N)c(cn1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-2-6(8)5(3-9-4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: WUSQVMYMTQCNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6-methylpyridine-3-carboxylic acid
• Synonyms: 4-Amino-6-methylnicotinic acid

Database IDs

• CAS Number: 127915-50-8
• MDL Number: MFCD12923129
• PubChem SID: 162033836
• PubChem CID: 14656027

CALCULATED PROPERTIES

• Acid pKa: 3.4226143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3121531
• LogD (pH = 7.4): -1.3216461
• Log P: -1.3140486
• Molar Refractivity: 40.4492 cm^3
• Polarizability: 14.708122 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%