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65234-09-5 molecular structure
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ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate

ChemBase ID: 26392
Molecular Formular: C13H12ClNO2S
Molecular Mass: 281.75788
Monoisotopic Mass: 281.02772731
SMILES and InChIs

SMILES:
c1(c(csc1N)c1ccc(cc1)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)scc1c1ccc(cc1)Cl
InChI:
InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
InChIKey:
YHJWJJKFFNCDCK-UHFFFAOYSA-N

Cite this record

CBID:26392 http://www.chembase.cn/molecule-26392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
Synonyms
Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate
2-Amino-4-(4-chloro-phenyl)-thiophene-3-carboxylic acid ethyl ester
2-Amino-4-(4-chlorophenyl)thiophene-3-carboxylic acid ethyl ester
Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate
CAS Number
65234-09-5
MDL Number
MFCD01038372
PubChem SID
160989699
PubChem CID
616598

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.59701  H Acceptors
H Donor LogD (pH = 5.5) 4.3523126 
LogD (pH = 7.4) 4.3523126  Log P 4.3523126 
Molar Refractivity 73.739 cm3 Polarizability 29.205074 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109 - 111°C expand Show data source
110-114°C expand Show data source
Partition Coefficient
3.138 expand Show data source
Hydrophobicity(logP)
5.001 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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