2,6-dimethylpyridine-4-carbonitrile

• ChemBase ID: 78303
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1c(cc(cc1C)C#N)C
• Canonical SMILES: N#Cc1cc(C)nc(c1)C
• InChI: InChI=1S/C8H8N2/c1-6-3-8(5-9)4-7(2)10-6/h3-4H,1-2H3
• InChIKey: TXBLTSMCEXEFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyridine-4-carbonitrile
• IUPAC Traditional name: 2,6-dimethylpyridine-4-carbonitrile
• Synonyms: 2,6-Dimethylpyridine-4-carbonitrile; 2,6-Dimethylisonicotinonitrile

Database IDs

• CAS Number: 39965-81-6
• MDL Number: MFCD00152363
• PubChem SID: 162043075
• PubChem CID: 12368542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87412846
• LogD (pH = 7.4): 0.8744064
• Log P: 0.8744099
• Molar Refractivity: 38.8057 cm^3
• Polarizability: 14.789944 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Toxic/Store under Argon

Product Information

• Purity: 95+%