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53266-94-7 molecular structure
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ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate

ChemBase ID: 26266
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
n1c(scc1CC(=O)OCC)N
Canonical SMILES:
CCOC(=O)Cc1csc(n1)N
InChI:
InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
InChIKey:
SHQNGLYXRFCPGZ-UHFFFAOYSA-N

Cite this record

CBID:26266 http://www.chembase.cn/molecule-26266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
IUPAC Traditional name
ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
Synonyms
ethyl 2-(2-aminothiazol-4-yl)acetate
Ethyl 2-aminothiazole-4-acetate
2-Aminothiazole-4-acetic acid ethyl ester
Ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
2-氨基-4-噻唑乙酸乙酯
2-氨基噻唑-4-乙酸乙酯
CAS Number
53266-94-7
EC Number
258-452-1
MDL Number
MFCD00005330
Beilstein Number
139617
PubChem SID
24853177
24846345
160989573
PubChem CID
104454

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.69953  H Acceptors
H Donor LogD (pH = 5.5) 0.97380143 
LogD (pH = 7.4) 1.0131365  Log P 1.0136633 
Molar Refractivity 45.8934 cm3 Polarizability 17.462141 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
92-94 °C expand Show data source
92-94 °C(lit.) expand Show data source
93 - 95°C expand Show data source
93 - 96 °C expand Show data source
Flash Point
185 °C expand Show data source
365 °F expand Show data source
Hydrophobicity(logP)
0.436 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
≥96.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 220558 external link
Packaging
50, 250 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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