5-bromo-1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase ID: 288668
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: BrC1C(=O)NC=NC1=O
• Canonical SMILES: BrC1C(=O)NC=NC1=O
• InChI: InChI=1S/C4H3BrN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
• InChIKey: SGJYMNDTJKWWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 5-bromo-1,5-dihydropyrimidine-4,6-dione
• Synonyms: 5-Bromopyrimidine-4,6(1H,5H)-dione

Database IDs

• CAS Number: 52176-13-3
• PubChem SID: 180674199
• PubChem CID: 103598

CALCULATED PROPERTIES

• Acid pKa: 4.6271954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5254312
• LogD (pH = 7.4): -3.1991339
• Log P: -0.60070944
• Molar Refractivity: 32.0374 cm^3
• Polarizability: 12.59314 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%