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

• ChemBase ID: 82003
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: N1C(=O)N(C)CCC1=O
• Canonical SMILES: CN1CCC(=O)NC1=O
• InChI: InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)
• InChIKey: LPQUIFIUJKZJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-methyl-1,3-diazinane-2,4-dione
• Synonyms: 1-methylhexahydropyrimidine-2,4-dione; 1-methyldihydro-2,4(1H,3H)-pyrimidinedione; 1-methyl-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD00127872
• PubChem SID: 162069122
• PubChem CID: 237963

CALCULATED PROPERTIES

• Acid pKa: 11.699518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98953193
• LogD (pH = 7.4): -0.9895532
• Log P: -0.98953164
• Molar Refractivity: 30.6422 cm^3
• Polarizability: 11.731229 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.886

Product Information

• Purity: 95%