3-cyano-4,6-dimethylpyridine-2-carboxylic acid

• ChemBase ID: 51006
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c(c(cc(n1)C)C)C#N)C(=O)O
• Canonical SMILES: N#Cc1c(C)cc(nc1C(=O)O)C
• InChI: InChI=1S/C9H8N2O2/c1-5-3-6(2)11-8(9(12)13)7(5)4-10/h3H,1-2H3,(H,12,13)
• InChIKey: DHRWDLAYEMNOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4,6-dimethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-cyano-4,6-dimethylpyridine-2-carboxylic acid
• Synonyms: 3-Cyano-4,6-dimethyl-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD14584826
• PubChem SID: 162055769
• PubChem CID: 50853184

CALCULATED PROPERTIES

• Acid pKa: 0.37569663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9688126
• LogD (pH = 7.4): -2.141309
• Log P: 0.41487727
• Molar Refractivity: 46.1396 cm^3
• Polarizability: 17.169653 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 (dec) °C; 144°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%