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850429-60-6 molecular structure
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methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate

ChemBase ID: 64122
Molecular Formular: C5H5BrN2O2S
Molecular Mass: 237.0744
Monoisotopic Mass: 235.92551041
SMILES and InChIs

SMILES:
c1(c(sc(n1)N)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1nc(sc1Br)N
InChI:
InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3,(H2,7,8)
InChIKey:
KVUHCAXYWHQFLW-UHFFFAOYSA-N

Cite this record

CBID:64122 http://www.chembase.cn/molecule-64122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
IUPAC Traditional name
methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
Synonyms
Methyl 2-amino-5-bromothiazole-4-carboxylate
2-Amino-5-bromo-4-(methoxycarbonyl)-1,3-thiazole
Methyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate 95%
CAS Number
850429-60-6
MDL Number
MFCD00137990
PubChem SID
162029861
PubChem CID
2763212

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.550236  H Acceptors
H Donor LogD (pH = 5.5) 1.6114182 
LogD (pH = 7.4) 1.6114383  Log P 1.6114385 
Molar Refractivity 43.8761 cm3 Polarizability 16.96997 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-159°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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