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62947-31-3 molecular structure
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2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate

ChemBase ID: 81693
Molecular Formular: C8H9NO4S
Molecular Mass: 215.22636
Monoisotopic Mass: 215.02522877
SMILES and InChIs

SMILES:
s1c(c(c(c1)N)C(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1c(N)csc1C(=O)OC
InChI:
InChI=1S/C8H9NO4S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h3H,9H2,1-2H3
InChIKey:
XQPDCUCAKYNVAO-UHFFFAOYSA-N

Cite this record

CBID:81693 http://www.chembase.cn/molecule-81693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate
IUPAC Traditional name
2,3-dimethyl 4-aminothiophene-2,3-dicarboxylate
Synonyms
Dimethyl 4-aminothiophene-2,3-dicarboxylate
CAS Number
62947-31-3
MDL Number
MFCD00205188
PubChem SID
162068812
PubChem CID
2777631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7141552  LogD (pH = 7.4) 1.7141552 
Log P 1.7141552  Molar Refractivity 51.6989 cm3
Polarizability 19.161522 Å3 Polar Surface Area 78.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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