5-bromo-1,3-diazinane-2,4-dione

• ChemBase ID: 251366
• Molecular Formular: C4H5BrN2O2
• Molecular Mass: 192.9987
• Monoisotopic Mass: 191.95343941
• SMILES: N1C(=O)C(CNC1=O)Br
• Canonical SMILES: BrC1CNC(=O)NC1=O
• InChI: InChI=1S/C4H5BrN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)
• InChIKey: ZCDARRSUPCSLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 5-bromo-1,3-diazinane-2,4-dione
• Synonyms: 5-bromodihydropyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 1193-76-6
• MDL Number: MFCD00023158
• PubChem SID: 164307276
• PubChem CID: 97819

CALCULATED PROPERTIES

• Acid pKa: 10.474655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3882836
• LogD (pH = 7.4): -0.38864046
• Log P: -0.38827908
• Molar Refractivity: 33.1182 cm^3
• Polarizability: 12.984679 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%