4-cyano-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 813667
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: OC(=O)c1cc(cc(n1)C)C#N
• Canonical SMILES: N#Cc1cc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C8H6N2O2/c1-5-2-6(4-9)3-7(10-5)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: DVNLNEFMWKXPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-cyano-6-methylpyridine-2-carboxylic acid
• Synonyms: 4-cyano-6-methylpicolinic acid

Database IDs

• CAS Number: 1060809-93-9

CALCULATED PROPERTIES

• Acid pKa: 3.5932217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1310351
• LogD (pH = 7.4): -2.56438
• Log P: 0.786473
• Molar Refractivity: 41.0984 cm^3
• Polarizability: 15.413059 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%