5-bromo-1,3-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 298091
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Cc1cc(cn(c1=O)C)Br
• Canonical SMILES: Brc1cc(C)c(=O)n(c1)C
• InChI: InChI=1S/C7H8BrNO/c1-5-3-6(8)4-9(2)7(5)10/h3-4H,1-2H3
• InChIKey: UEHHXNZKBMALIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-1,3-dimethylpyridin-2-one
• Synonyms: 5-Bromo-1,3-dimethyl-1H-pyridin-2-one; 5-Bromo-1,3-dimethyl-2-pyridone; 5-溴-1,3-二甲基-2-吡啶酮

Database IDs

• CAS Number: 51417-13-1
• MDL Number: MFCD16658881
• PubChem SID: 180683622
• PubChem CID: 12272664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3093928
• LogD (pH = 7.4): 1.3093928
• Log P: 1.3093928
• Molar Refractivity: 44.8333 cm^3
• Polarizability: 16.42847 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%