2,6-dichloro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 70452
• Molecular Formular: C4H2Cl2N2O
• Molecular Mass: 164.97748
• Monoisotopic Mass: 163.95441805
• SMILES: c1([nH]c(=O)cc(n1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)[nH]c(=O)c1
• InChI: InChI=1S/C4H2Cl2N2O/c5-2-1-3(9)8-4(6)7-2/h1H,(H,7,8,9)
• InChIKey: PVXOAKRQJOOIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dichloro-3H-pyrimidin-4-one
• Synonyms: 2,6-Dichloro-3H-pyrimidin-4-one

Database IDs

• CAS Number: 120977-94-8
• MDL Number: MFCD00955562
• PubChem SID: 162036168
• PubChem CID: 3772165

CALCULATED PROPERTIES

• Acid pKa: 4.8151298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59140754
• LogD (pH = 7.4): 0.23267524
• Log P: 1.166954
• Molar Refractivity: 44.9129 cm^3
• Polarizability: 13.004867 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+%; 97%