1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 114472
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: C1(=O)N(C(=O)CC(=O)N1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(15)5-8(14)12-10(13)16/h1-4H,5H2,(H,12,14,16)
• InChIKey: BJHJQYAOKVCTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-(4-chlorophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• MDL Number: MFCD00447898
• PubChem SID: 162099732
• PubChem CID: 2179730

CALCULATED PROPERTIES

• Acid pKa: 3.6134317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6422184
• LogD (pH = 7.4): -1.8758109
• Log P: 1.2146361
• Molar Refractivity: 55.4539 cm^3
• Polarizability: 21.447998 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.068

Product Information

• Purity: 95%