1-ethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 247814
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1(C(=O)NC(=O)CC1=O)CC
• Canonical SMILES: CCN1C(=O)CC(=O)NC1=O
• InChI: InChI=1S/C6H8N2O3/c1-2-8-5(10)3-4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)
• InChIKey: SGKUPLCQYHQBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-ethyl-1,3-diazinane-2,4,6-trione
• Synonyms: 1-ethyl-1,3-diazinane-2,4,6-trione

Database IDs

• MDL Number: MFCD02091149
• PubChem SID: 164303724
• PubChem CID: 257087

CALCULATED PROPERTIES

• Acid pKa: 3.8996835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.28609
• LogD (pH = 7.4): -3.6633713
• Log P: -0.6905591
• Molar Refractivity: 35.6201 cm^3
• Polarizability: 13.712134 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.426

Product Information

• Purity: 95%