2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

• ChemBase ID: 40489
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: N1C(=C(CCC1=O)C#N)C
• Canonical SMILES: CC1=C(CCC(=O)N1)C#N
• InChI: InChI=1S/C7H8N2O/c1-5-6(4-8)2-3-7(10)9-5/h2-3H2,1H3,(H,9,10)
• InChIKey: JMOQBKDWJOUOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carbonitrile
• Synonyms: 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile; 2-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 27036-90-4
• MDL Number: MFCD00974996
• PubChem SID: 162045252
• PubChem CID: 585865

CALCULATED PROPERTIES

• Acid pKa: 12.866216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3910528
• LogD (pH = 7.4): -0.39105412
• Log P: -0.3910528
• Molar Refractivity: 37.7496 cm^3
• Polarizability: 13.7253065 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 222 - 224 °C; 222-224°C
• Hydrophobicity(logP): -0.222

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%