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

• ChemBase ID: 41200
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1(c(c(c([nH]c1=O)C)Br)C)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(c(c1C)Br)C
• InChI: InChI=1S/C8H7BrN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
• InChIKey: DFGKQCOFARYQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Bromo-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 23819-87-6
• MDL Number: MFCD01117224
• PubChem SID: 162045963
• PubChem CID: 737752

CALCULATED PROPERTIES

• Acid pKa: 6.6896415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9234534
• LogD (pH = 7.4): 0.35992113
• Log P: 0.94745886
• Molar Refractivity: 50.7342 cm^3
• Polarizability: 18.170784 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 266 °C; 263-266°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%