4,6-dimethylpyridine-2-carbonitrile

• ChemBase ID: 285734
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: n1c(C#N)cc(cc1C)C
• Canonical SMILES: N#Cc1cc(C)cc(n1)C
• InChI: InChI=1S/C8H8N2/c1-6-3-7(2)10-8(4-6)5-9/h3-4H,1-2H3
• InChIKey: AQFRWFUYNPZERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08062830
• PubChem SID: 180671265
• PubChem CID: 12418492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6418607
• LogD (pH = 7.4): 1.6423057
• Log P: 1.6423115
• Molar Refractivity: 38.8834 cm^3
• Polarizability: 14.794338 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%