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81569-46-2 molecular structure
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methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate

ChemBase ID: 64782
Molecular Formular: C7H8BrNO2S
Molecular Mass: 250.11292
Monoisotopic Mass: 248.9459115
SMILES and InChIs

SMILES:
s1c(c(nc1Br)C(=O)OC)CC
Canonical SMILES:
COC(=O)c1nc(sc1CC)Br
InChI:
InChI=1S/C7H8BrNO2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3
InChIKey:
YVZQQKSGEFCXLI-UHFFFAOYSA-N

Cite this record

CBID:64782 http://www.chembase.cn/molecule-64782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
IUPAC Traditional name
methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
Synonyms
Methyl 2-bromo-5-ethylthiazole-4-carboxylate
2-Bromo-5-ethyl-4-(methoxycarbonyl)-1,3-thiazole
Methyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CAS Number
81569-46-2
MDL Number
MFCD11706992
PubChem SID
162030521
PubChem CID
13015592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13015592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9758625  LogD (pH = 7.4) 2.9758625 
Log P 2.9758625  Molar Refractivity 50.1248 cm3
Polarizability 19.332514 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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