3-(4-chlorophenyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 274617
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N1(C(=O)NCCC1=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)CCNC1=O
• InChI: InChI=1S/C10H9ClN2O2/c11-7-1-3-8(4-2-7)13-9(14)5-6-12-10(13)15/h1-4H,5-6H2,(H,12,15)
• InChIKey: DXMYOZMLGXFPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
• Synonyms: 3-(4-chlorophenyl)-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD02947521
• PubChem SID: 164330527
• PubChem CID: 43558064

CALCULATED PROPERTIES

• Acid pKa: 15.417726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2724714
• LogD (pH = 7.4): 1.2724714
• Log P: 1.2724714
• Molar Refractivity: 55.2246 cm^3
• Polarizability: 21.301937 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%