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

• ChemBase ID: 69914
• Molecular Formular: C4H2Br2N2O3
• Molecular Mass: 285.87828
• Monoisotopic Mass: 283.84321593
• SMILES: C1(=O)NC(=O)C(C(=O)N1)(Br)Br
• Canonical SMILES: O=C1NC(=O)NC(=O)C1(Br)Br
• InChI: InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
• InChIKey: AMATXUCYHHHHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dibromo-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5,5-dibromo-1,3-diazinane-2,4,6-trione
• Synonyms: 5,5-Dibromobarbituric acid; 5,5-Dibromobarbituric acid; 5,5-Dibromopyrimidine-2,4,6(1H,3H,5H)-trione; 5,5-二溴巴比妥酸

Database IDs

• CAS Number: 511-67-1
• EC Number: 208-131-7
• MDL Number: MFCD00010595
• PubChem SID: 162035639; 24858676
• PubChem CID: 94877

CALCULATED PROPERTIES

• Acid pKa: 4.850326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5229185
• LogD (pH = 7.4): -1.7774264
• Log P: 0.19852288
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 16.446648 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C4H2Br2N2O3

DETAILS

Sigma Aldrich - 308552

Packaging
1, 5 g in glass bottle