5,5-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 152083
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: CC1(C(=O)NC(=O)NC1=O)C
• Canonical SMILES: O=C1NC(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)
• InChIKey: LAOZSCRCYVBSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5,5-dimethyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5,5-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5,5-Dimethylbarbituric acid; 5,5-二甲基-2,4,6(1H,3H,5H)-嘧啶三酮; 5,5-二甲基巴比妥酸

Database IDs

• CAS Number: 24448-94-0
• EC Number: 246-265-8
• MDL Number: MFCD00077741
• Beilstein Number: 135041
• PubChem SID: 24864169; 162246228
• PubChem CID: 90509

CALCULATED PROPERTIES

• Acid pKa: 8.490279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17248134
• LogD (pH = 7.4): -0.20555936
• Log P: -0.1720425
• Molar Refractivity: 35.0503 cm^3
• Polarizability: 13.712134 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-279 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥98.0%
• Ignition Residue: ≤0.1%
• Empirical Formula (Hill Notation): C6H8N2O3

DETAILS

Sigma Aldrich - 39566

Other Notes
Sales restrictions may apply