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

• ChemBase ID: 70045
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1(C(=O)N(C(=O)CC1=O)C)C
• Canonical SMILES: CN1C(=O)CC(=O)N(C1=O)C
• InChI: InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
• InChIKey: VVSASNKOFCZVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 769-42-6
• EC Number: 212-211-7
• MDL Number: MFCD00006675
• Beilstein Number: 139810
• PubChem SID: 162035770; 24864168; 24859108
• PubChem CID: 69860

CALCULATED PROPERTIES

• Acid pKa: 3.870627
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4512
• LogD (pH = 7.4): -3.8460877
• Log P: -0.82369095
• Molar Refractivity: 35.7682 cm^3
• Polarizability: 13.712134 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C; 121-123 °C(lit.); 121-123°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H302-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥99.0% (T); 95+%; 98%; 99% (dry wt.), water <6%
• Ignition Residue: ≤0.1%
• Empirical Formula (Hill Notation): C6H8N2O3

DETAILS

Sigma Aldrich - 318000

Packaging
500 g in glass bottle

Sigma Aldrich - 39565

Packaging
50, 250 g in poly bottle