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14597-58-1 molecular structure
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methyl 5-aminothiophene-2-carboxylate

ChemBase ID: 114853
Molecular Formular: C6H7NO2S
Molecular Mass: 157.19028
Monoisotopic Mass: 157.01974947
SMILES and InChIs

SMILES:
c1(sc(cc1)N)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(s1)N
InChI:
InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,7H2,1H3
InChIKey:
NNQTUMGJWXJMIR-UHFFFAOYSA-N

Cite this record

CBID:114853 http://www.chembase.cn/molecule-114853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-aminothiophene-2-carboxylate
IUPAC Traditional name
methyl 5-aminothiophene-2-carboxylate
Synonyms
Methyl 5-aminothiophene-2-carboxylate
CAS Number
14597-58-1
MDL Number
MFCD07687259
PubChem SID
162099695
PubChem CID
7131725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7131725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2266742  LogD (pH = 7.4) 1.2266742 
Log P 1.2266742  Molar Refractivity 38.8335 cm3
Polarizability 14.635133 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
115 - 117°C expand Show data source
Partition Coefficient
1.053 expand Show data source
Hydrophobicity(logP)
1.133 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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