6-chloro-3-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 247701
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1(c(=O)[nH]c(cc1=O)Cl)CC
• Canonical SMILES: CCn1c(=O)cc([nH]c1=O)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-2-9-5(10)3-4(7)8-6(9)11/h3H,2H2,1H3,(H,8,11)
• InChIKey: CDQGLIMPENHTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-chloro-3-ethyl-1H-pyrimidine-2,4-dione
• Synonyms: 6-chloro-3-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD19288707
• PubChem SID: 164303611
• PubChem CID: 640845

CALCULATED PROPERTIES

• Acid pKa: 8.922635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.394342
• LogD (pH = 7.4): 0.38180855
• Log P: 0.39450422
• Molar Refractivity: 50.4648 cm^3
• Polarizability: 15.22697 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%