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

• ChemBase ID: 301905
• Molecular Formular: C5H8N2O2
• Molecular Mass: 128.12922
• Monoisotopic Mass: 128.05857751
• SMILES: CC1CC(=O)NC(=O)N1
• Canonical SMILES: CC1CC(=O)NC(=O)N1
• InChI: InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)
• InChIKey: XQLIRTZXJDEQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 6-methyl-1,3-diazinane-2,4-dione
• Synonyms: 6-Methyl-5,6-dihydrouracil; 5,6-Dihydro-6-methyluracil; 5,6-二氢-6-甲基尿嘧啶

Database IDs

• CAS Number: 2434-49-3
• EC Number: 219-421-8
• MDL Number: MFCD00023160
• Beilstein Number: 118196

CALCULATED PROPERTIES

• Acid pKa: 11.719925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79663295
• LogD (pH = 7.4): -0.7966533
• Log P: -0.7966327
• Molar Refractivity: 30.1643 cm^3
• Polarizability: 11.731229 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%