5-chloro-6-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 64873
• Molecular Formular: C5H4Cl2N2O2
• Molecular Mass: 195.00346
• Monoisotopic Mass: 193.96498274
• SMILES: [nH]1c(=O)[nH]c(c(c1=O)Cl)CCl
• Canonical SMILES: ClCc1[nH]c(=O)[nH]c(=O)c1Cl
• InChI: InChI=1S/C5H4Cl2N2O2/c6-1-2-3(7)4(10)9-5(11)8-2/h1H2,(H2,8,9,10,11)
• InChIKey: BXVCXZREYQLVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(chloromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-chloro-6-(chloromethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-Chloro-6-(chloromethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 73742-45-7
• MDL Number: MFCD01571383
• PubChem SID: 162030612
• PubChem CID: 4171056

CALCULATED PROPERTIES

• Acid pKa: 7.7651343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.31292394
• LogD (pH = 7.4): 0.16162305
• Log P: 0.31524923
• Molar Refractivity: 41.1744 cm^3
• Polarizability: 15.375527 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%