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

• ChemBase ID: 292768
• Molecular Formular: C4H4Br2N2O
• Molecular Mass: 255.89536
• Monoisotopic Mass: 253.86903676
• SMILES: Br.Brc1c[nH]c(=O)nc1
• Canonical SMILES: Brc1cnc(=O)[nH]c1.Br
• InChI: InChI=1S/C4H3BrN2O.BrH/c5-3-1-6-4(8)7-2-3;/h1-2H,(H,6,7,8);1H
• InChIKey: YCVVNDGBAKEXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydropyrimidin-2-one hydrobromide
• IUPAC Traditional name: 5-bromo-1H-pyrimidin-2-one hydrobromide
• Synonyms: 5-Bromopyrimidin-2(1H)-one hydrobromide

Database IDs

• CAS Number: 81590-30-9
• PubChem SID: 180678299
• PubChem CID: 12795533

CALCULATED PROPERTIES

• Acid pKa: 8.810962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17889917
• LogD (pH = 7.4): 0.16446579
• Log P: 0.17908715
• Molar Refractivity: 32.6881 cm^3
• Polarizability: 12.102995 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%