Home > Compound List > Compound details
425392-44-5 molecular structure
click picture or here to close

ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate

ChemBase ID: 90423
Molecular Formular: C6H5BrClNO2S
Molecular Mass: 270.5314
Monoisotopic Mass: 268.89128909
SMILES and InChIs

SMILES:
s1c(nc(c1Cl)C(=O)OCC)Br
Canonical SMILES:
CCOC(=O)c1nc(sc1Cl)Br
InChI:
InChI=1S/C6H5BrClNO2S/c1-2-11-5(10)3-4(8)12-6(7)9-3/h2H2,1H3
InChIKey:
GNUVSLOHOLUDJE-UHFFFAOYSA-N

Cite this record

CBID:90423 http://www.chembase.cn/molecule-90423.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
Synonyms
2-Bromo-5-chloro-4-(ethoxycarbonyl)-1,3-thiazole
Ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
Ethyl 2-bromo-5-chlorothiazole-4-carboxylate
CAS Number
425392-44-5
MDL Number
MFCD08704625
PubChem SID
162077232
PubChem CID
11196524

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0122817  LogD (pH = 7.4) 3.0122817 
Log P 3.0122817  Molar Refractivity 49.2578 cm3
Polarizability 19.705132 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)
Melting Point
56°C expand Show data source
Partition Coefficient
3.17 expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

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