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4651-93-8 molecular structure
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methyl 2-amino-4,5-dimethylthiophene-3-carboxylate

ChemBase ID: 26283
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
c1(c(sc(c1C)C)N)C(=O)OC
Canonical SMILES:
COC(=O)c1c(N)sc(c1C)C
InChI:
InChI=1S/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3
InChIKey:
MZBOBUPJGXDOFT-UHFFFAOYSA-N

Cite this record

CBID:26283 http://www.chembase.cn/molecule-26283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
Synonyms
Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CAS Number
4651-93-8
MDL Number
MFCD00461707
PubChem SID
160989590
PubChem CID
819623

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.754236  H Acceptors
H Donor LogD (pH = 5.5) 2.903517 
LogD (pH = 7.4) 2.903517  Log P 2.903517 
Molar Refractivity 49.1469 cm3 Polarizability 18.124834 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
124 - 126°C expand Show data source
Partition Coefficient
1.271 expand Show data source
Hydrophobicity(logP)
2.811 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
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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