1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 113857
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: N1(C(=O)NC(=O)CC1=O)c1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H9ClN2O3/c1-6-2-3-7(4-8(6)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
• InChIKey: QTHIFVZRAUUFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07403533
• PubChem SID: 162100559
• PubChem CID: 6501558

CALCULATED PROPERTIES

• Acid pKa: 3.5879166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15279488
• LogD (pH = 7.4): -1.3762139
• Log P: 1.7280575
• Molar Refractivity: 60.4951 cm^3
• Polarizability: 23.196526 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.401

Product Information

• Purity: 95+%