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208264-60-2 molecular structure
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ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate

ChemBase ID: 52784
Molecular Formular: C6H5Br2NO2S
Molecular Mass: 314.9824
Monoisotopic Mass: 312.84077341
SMILES and InChIs

SMILES:
c1(c(nc(s1)Br)C(=O)OCC)Br
Canonical SMILES:
CCOC(=O)c1nc(sc1Br)Br
InChI:
InChI=1S/C6H5Br2NO2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3
InChIKey:
SAEIBOLCDWLABF-UHFFFAOYSA-N

Cite this record

CBID:52784 http://www.chembase.cn/molecule-52784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2,5-dibromothiazole-4-carboxylate
2,5-Dibromo-4-(ethoxycarbonyl)-1,3-thiazole
Ethyl 2,5-dibromo-1,3-thiazole-4-carboxylate
CAS Number
208264-60-2
MDL Number
MFCD09265487
PubChem SID
162057547
PubChem CID
16427146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1769896  LogD (pH = 7.4) 3.1769896 
Log P 3.1769896  Molar Refractivity 52.0758 cm3
Polarizability 20.8308 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
3.376 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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