1-(2-methylpropyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 267160
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N1(C(=O)NC(=O)CC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC(=O)NC1=O)C
• InChI: InChI=1S/C8H12N2O3/c1-5(2)4-10-7(12)3-6(11)9-8(10)13/h5H,3-4H2,1-2H3,(H,9,11,13)
• InChIKey: XHBMOOZKVMLXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-(2-methylpropyl)-1,3-diazinane-2,4,6-trione

Database IDs

• MDL Number: MFCD06496424
• PubChem SID: 164323070
• PubChem CID: 4736902

CALCULATED PROPERTIES

• Acid pKa: 3.8979597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4002237
• LogD (pH = 7.4): -2.7766638
• Log P: 0.19693615
• Molar Refractivity: 44.6157 cm^3
• Polarizability: 17.337637 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%