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4175-77-3 molecular structure
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2,5-dibromo-1,3-thiazole

ChemBase ID: 64268
Molecular Formular: C3HBr2NS
Molecular Mass: 242.91974
Monoisotopic Mass: 240.81964404
SMILES and InChIs

SMILES:
s1c(ncc1Br)Br
Canonical SMILES:
Brc1ncc(s1)Br
InChI:
InChI=1S/C3HBr2NS/c4-2-1-6-3(5)7-2/h1H
InChIKey:
XIBIQFJKUZZLLX-UHFFFAOYSA-N

Cite this record

CBID:64268 http://www.chembase.cn/molecule-64268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dibromo-1,3-thiazole
IUPAC Traditional name
2,5-dibromo-1,3-thiazole
Synonyms
2,5-Dibromothiazole
2,5-Dibromo-1,3-thiazole
NSC 222407
2,4-Dibromo-1,3-thiazole
2,4-Dibromothiazole
2,5-Dibromothiazole
2,5-Dibromo-1,3-thiazole
2,5-二溴噻唑
CAS Number
4175-77-3
4175-78-4
MDL Number
MFCD00016891
PubChem SID
24874394
162030007
PubChem CID
312394

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6308537  LogD (pH = 7.4) 2.6308544 
Log P 2.6308544  Molar Refractivity 35.6739 cm3
Polarizability 14.534312 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45 - 49°C expand Show data source
45-49 °C(lit.) expand Show data source
45-49°C expand Show data source
47-49°C expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Hydrophobicity(logP)
2.279 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C3HBr2NS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 524182 external link
Application
Used as a building block in material science.1,2
Packaging
5 g in glass bottle
Toronto Research Chemicals - D426055 external link
2,5-Dibromothiazole is used in the preparation of arylthiazolylpiperidine derivatives and analogs for use as survival motor neuron (SMN) protein production modulators.
Toronto Research Chemicals - D426050 external link
2,4-Dibromothiazole is an intermediate used in the preparation of various 2,4-disubstituted thiazole derivatives with biologically active properties such as survival motor neuron (SMN) protein modulators.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ledeboer, M., et al.: Bioorg. Med. Chem. Lett., 19, 6529 (2009)
  • • Xiao, J. et al.: J. Med. Chem., 54, 6215 (2011)
  • • Dash, J. et al.: Tetrahed. Lett., 52, 2246 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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