4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 87102
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: [nH]1c(=O)c(c(cc1C)C)C#N
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C#N
• InChI: InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
• InChIKey: OCYMJCILWYHKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 1,2-Dihydro-4,6-dimethyl-2-oxopyridine-3-carbonitrile; 3-Cyano-4,6-dimethylpyridin-2-one; 1,2-Dihydro-4,6-dimethyl-2-oxonicotinonitrile; 4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 769-28-8
• MDL Number: MFCD00006269; MFCD00039703
• PubChem SID: 162074218
• PubChem CID: 69856

CALCULATED PROPERTIES

• Acid pKa: 7.970127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27285358
• LogD (pH = 7.4): 0.18379332
• Log P: 0.2741545
• Molar Refractivity: 43.2 cm^3
• Polarizability: 15.312738 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C; 285 - 287°C
• Hydrophobicity(logP): 0.454

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%