5-bromo-6-chloro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 67070
• Molecular Formular: C4H2BrClN2O
• Molecular Mass: 209.42848
• Monoisotopic Mass: 207.90390237
• SMILES: c1[nH]c(=O)c(c(n1)Cl)Br
• Canonical SMILES: Clc1nc[nH]c(=O)c1Br
• 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-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-bromo-6-chloro-3H-pyrimidin-4-one
• Synonyms: 5-Bromo-6-chloro-4(3H)-pyrimidinone

Database IDs

• CAS Number: 89089-19-0
• MDL Number: MFCD09999225
• PubChem SID: 162032806
• PubChem CID: 16639666

CALCULATED PROPERTIES

• Acid pKa: 9.655258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9316939
• LogD (pH = 7.4): 0.66474366
• Log P: 0.93702215
• Molar Refractivity: 47.3187 cm^3
• Polarizability: 14.101178 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%