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82546-91-6 molecular structure
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ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate

ChemBase ID: 26289
Molecular Formular: C10H15NO2S
Molecular Mass: 213.2966
Monoisotopic Mass: 213.08234973
SMILES and InChIs

SMILES:
c1(c(sc(c1CC)C)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(N)sc(c1CC)C
InChI:
InChI=1S/C10H15NO2S/c1-4-7-6(3)14-9(11)8(7)10(12)13-5-2/h4-5,11H2,1-3H3
InChIKey:
ZLQVIZSBIABXJQ-UHFFFAOYSA-N

Cite this record

CBID:26289 http://www.chembase.cn/molecule-26289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
Synonyms
Ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
2-Amino-4-ethyl-5-methyl-thiophene-3-carboxylic acid ethyl ester
CAS Number
82546-91-6
MDL Number
MFCD01459891
PubChem SID
160989596
PubChem CID
673708

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.728209  H Acceptors
H Donor LogD (pH = 5.5) 3.7048936 
LogD (pH = 7.4) 3.7048936  Log P 3.7048936 
Molar Refractivity 58.4965 cm3 Polarizability 21.783777 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
45 - 47°C expand Show data source
Hydrophobicity(logP)
3.869 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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