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31891-06-2 molecular structure
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ethyl 2-aminothiophene-3-carboxylate

ChemBase ID: 18533
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
c1(c(scc1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ccsc1N
InChI:
InChI=1S/C7H9NO2S/c1-2-10-7(9)5-3-4-11-6(5)8/h3-4H,2,8H2,1H3
InChIKey:
MKJQYFVTEPGXIE-UHFFFAOYSA-N

Cite this record

CBID:18533 http://www.chembase.cn/molecule-18533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-aminothiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-aminothiophene-3-carboxylate
Synonyms
2-Aminothiophene-3-carboxylate
2-Amino-3-thiophenecarboxylic Acid Ethyl Ester
2-Amino-3-carboethoxythiophene
2-Amino-3-ethoxycarbonylthiophene
Ethyl 2-Amino-3-thiophenecarboxylate
Ethyl 2-Aminothiophene-3-carboxylate
2-Amino-thiophene-3-carboxylic acid ethyl ester
Ethyl 2-aminothiophene-3-carboxylate 97%
CAS Number
31891-06-2
MDL Number
MFCD01566303
PubChem SID
160981840
PubChem CID
1988156

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.752325  H Acceptors
H Donor LogD (pH = 5.5) 2.1010427 
LogD (pH = 7.4) 2.1010427  Log P 2.1010427 
Molar Refractivity 43.798 cm3 Polarizability 16.45437 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
39-41°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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