Home > Compound List > Compound details
511-67-1 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:69914 http://www.chembase.cn/molecule-69914.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
511-67-1
EC Number
208-131-7
MDL Number
MFCD00010595
PubChem SID
162035639
24858676
PubChem CID
94877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.850326  H Acceptors
H Donor LogD (pH = 5.5) -0.5229185 
LogD (pH = 7.4) -1.7774264  Log P 0.19852288 
Molar Refractivity 41.5638 cm3 Polarizability 16.446648 Å3
Polar Surface Area 75.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-242 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C4H2Br2N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 308552 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle