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61830-21-5 molecular structure
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ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate

ChemBase ID: 52780
Molecular Formular: C6H7BrN2O2S
Molecular Mass: 251.10098
Monoisotopic Mass: 249.94116047
SMILES and InChIs

SMILES:
c1(c(nc(s1)N)C(=O)OCC)Br
Canonical SMILES:
CCOC(=O)c1nc(sc1Br)N
InChI:
InChI=1S/C6H7BrN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
InChIKey:
TWGNDRMYYDZGFI-UHFFFAOYSA-N

Cite this record

CBID:52780 http://www.chembase.cn/molecule-52780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-amino-5-bromothiazole-4-carboxylate
2-Amino-5-bromo-4-(ethoxycarbonyl)-1,3-thiazole
Ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
CAS Number
61830-21-5
MDL Number
MFCD06669909
PubChem SID
162057543
PubChem CID
1284665

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.549615  H Acceptors
H Donor LogD (pH = 5.5) 1.9682263 
LogD (pH = 7.4) 1.9682462  Log P 1.9682465 
Molar Refractivity 48.6247 cm3 Polarizability 18.745123 Å3
Polar Surface Area 65.21 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
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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