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4815-30-9 molecular structure
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2,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

ChemBase ID: 26269
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
c1(c(sc(c1C)C(=O)OCC)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(c(c1C)C(=O)OCC)N
InChI:
InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3
InChIKey:
DGVXLHAJVRRLGV-UHFFFAOYSA-N

Cite this record

CBID:26269 http://www.chembase.cn/molecule-26269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
IUPAC Traditional name
2,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Synonyms
Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate
Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
5-氨基-3-甲基-2,4-噻酚二羧酸二乙酯
CAS Number
4815-30-9
EC Number
225-388-0
MDL Number
MFCD00005450
PubChem SID
160989576
24849797
PubChem CID
78537

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.965905  H Acceptors
H Donor LogD (pH = 5.5) 3.1071885 
LogD (pH = 7.4) 3.1071885  Log P 3.1071885 
Molar Refractivity 65.3972 cm3 Polarizability 24.55107 Å3
Polar Surface Area 78.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-108 °C(lit.) expand Show data source
Partition Coefficient
1.596 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C11H15NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 159174 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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