4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 796850
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1(c(cnc(c1)C)C#N)C
• Canonical SMILES: Cc1cc(C)ncc1C#N
• InChI: InChI=1S/C8H8N2/c1-6-3-7(2)10-5-8(6)4-9/h3,5H,1-2H3
• InChIKey: BZIDYPIJVCEUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 4,6-DiMethylnicotinonitrile

Database IDs

• CAS Number: 6623-21-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2550161
• LogD (pH = 7.4): 1.2564429
• Log P: 1.2564611
• Molar Refractivity: 39.2554 cm^3
• Polarizability: 14.7894945 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%