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64399-23-1 molecular structure
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ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate

ChemBase ID: 26667
Molecular Formular: C12H12N2O2S
Molecular Mass: 248.30088
Monoisotopic Mass: 248.06194863
SMILES and InChIs

SMILES:
c1(c(nc(s1)N)c1ccccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1c1ccccc1)N
InChI:
InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14)
InChIKey:
OZMXFXOHCUEEPD-UHFFFAOYSA-N

Cite this record

CBID:26667 http://www.chembase.cn/molecule-26667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 2-amino-4-phenylthiazole-5-carboxylate
2-Amino-4-phenylthiazole-5-carboxylic acid ethyl ester
Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
2-Amino-5-(ethoxycarbonyl)-4-phenyl-1,3-thiazole
ethyl 2-amino-4-phenylthiazole-5-carboxylate
2-氨基-4-苯基-5-噻唑甲酸乙酯
2-氨基-4-苯基噻唑-5-甲酸乙酯
CAS Number
64399-23-1
MDL Number
MFCD00022452
Beilstein Number
222259
PubChem SID
24883960
160989974
PubChem CID
73239

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.131566  H Acceptors
H Donor LogD (pH = 5.5) 3.013065 
LogD (pH = 7.4) 3.0131614  Log P 3.0131626 
Molar Refractivity 66.7623 cm3 Polarizability 26.468548 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
167-173°C expand Show data source
169-173 °C(lit.) expand Show data source
170-173°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H12N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653519 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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