5-bromo-6-chloro-1,4-dihydropyrimidin-4-one

• ChemBase ID: 237089
• Molecular Formular: C4H2BrClN2O
• Molecular Mass: 209.42848
• Monoisotopic Mass: 207.90390237
• SMILES: c1(c([nH]cnc1=O)Cl)Br
• Canonical SMILES: O=c1nc[nH]c(c1Br)Cl
• InChI: InChI=1S/C4H2BrClN2O/c5-2-3(6)7-1-8-4(2)9/h1H,(H,7,8,9)
• InChIKey: DJLOSYPUWAVPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloro-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-bromo-6-chloro-1H-pyrimidin-4-one
• Synonyms: 5-bromo-6-chloro-1,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD09999225
• PubChem SID: 164292999
• PubChem CID: 16639666

CALCULATED PROPERTIES

• Acid pKa: 6.452984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5543876
• LogD (pH = 7.4): -0.14667827
• Log P: 0.59601885
• Molar Refractivity: 47.1187 cm^3
• Polarizability: 14.093845 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.773

Product Information

• Purity: 95%