4,6-dichloro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 293192
• Molecular Formular: C4H2Cl2N2O
• Molecular Mass: 164.97748
• Monoisotopic Mass: 163.95441805
• SMILES: O=c1nc(Cl)cc(Cl)[nH]1
• Canonical SMILES: Clc1cc(Cl)[nH]c(=O)n1
• InChI: InChI=1S/C4H2Cl2N2O/c5-2-1-3(6)8-4(9)7-2/h1H,(H,7,8,9)
• InChIKey: YFUDLRFOGLVNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4,6-dichloro-1H-pyrimidin-2-one
• Synonyms: 4,6-Dichloropyrimidin-2(1H)-one

Database IDs

• CAS Number: 6297-80-9
• PubChem SID: 180678723
• PubChem CID: 239924

CALCULATED PROPERTIES

• Acid pKa: 6.8123026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69659775
• LogD (pH = 7.4): 0.1860927
• Log P: 0.71485066
• Molar Refractivity: 44.7129 cm^3
• Polarizability: 12.995309 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%