2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 42567
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: c1c([nH]c(=O)c(c1)C#N)c1ccccc1
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C12H8N2O/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)
• InChIKey: KTUZHAVCKLQHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
• Synonyms: 2-Oxo-6-phenyl-1,2-dihydro-3-pyridinecarbonitrile; 2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 43083-13-2
• MDL Number: MFCD00202791
• PubChem SID: 162047330
• PubChem CID: 260511

CALCULATED PROPERTIES

• Acid pKa: 7.0458593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1158472
• LogD (pH = 7.4): 0.7129789
• Log P: 1.1266251
• Molar Refractivity: 58.782 cm^3
• Polarizability: 21.283844 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C; 353 - 355 °C; 353-355°C
• Partition Coefficient: 1.984
• Hydrophobicity(logP): 1.414

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%