6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 61929
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(c(=O)[nH]c(cc1)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C10H12N2O/c1-10(2,3)8-5-4-7(6-11)9(13)12-8/h4-5H,1-3H3,(H,12,13)
• InChIKey: GQRGMRVSJVMBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-tert-Butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 4138-19-6
• MDL Number: MFCD10478931
• PubChem SID: 162027668
• PubChem CID: 12944925

CALCULATED PROPERTIES

• Acid pKa: 7.601154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2932545
• LogD (pH = 7.4): 1.1143916
• Log P: 1.2962893
• Molar Refractivity: 52.3117 cm^3
• Polarizability: 18.988228 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%