5-bromo-1-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 289888
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: Cn1cc(Br)cnc1=O
• Canonical SMILES: Cn1cc(Br)cnc1=O
• InChI: InChI=1S/C5H5BrN2O/c1-8-3-4(6)2-7-5(8)9/h2-3H,1H3
• InChIKey: PTRMFRSWZCJCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-bromo-1-methylpyrimidin-2-one
• Synonyms: 5-Bromo-1-methylpyrimidin-2(1H)-one

Database IDs

• CAS Number: 14248-01-2
• MDL Number: MFCD11044136
• PubChem SID: 180675419
• PubChem CID: 139707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40276322
• LogD (pH = 7.4): 0.40276322
• Log P: 0.40276322
• Molar Refractivity: 37.5848 cm^3
• Polarizability: 13.875651 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%