5-methyl-3-phenyl-1,3-diazinane-2,4-dione

• ChemBase ID: 272954
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(C(=O)C(CNC1=O)C)c1ccccc1
• Canonical SMILES: CC1CNC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c1-8-7-12-11(15)13(10(8)14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)
• InChIKey: NPTXYHWWYUXEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 5-methyl-3-phenyl-1,3-diazinane-2,4-dione
• Synonyms: 5-methyl-3-phenyl-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD16839962
• PubChem SID: 164328864
• PubChem CID: 13068936

CALCULATED PROPERTIES

• Acid pKa: 15.410696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.211413
• LogD (pH = 7.4): 1.211413
• Log P: 1.211413
• Molar Refractivity: 54.9943 cm^3
• Polarizability: 21.217075 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%