Home > Compound List > Compound details
4651-81-4 molecular structure
click picture or here to close

methyl 2-aminothiophene-3-carboxylate

ChemBase ID: 26704
Molecular Formular: C6H7NO2S
Molecular Mass: 157.19028
Monoisotopic Mass: 157.01974947
SMILES and InChIs

SMILES:
c1(c(scc1)N)C(=O)OC
Canonical SMILES:
COC(=O)c1ccsc1N
InChI:
InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
InChIKey:
DGGJQLCAYQCPDD-UHFFFAOYSA-N

Cite this record

CBID:26704 http://www.chembase.cn/molecule-26704.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-aminothiophene-3-carboxylate
IUPAC Traditional name
methyl 2-aminothiophene-3-carboxylate
Synonyms
Methyl 2-amino-3-thiophenecarboxylate
2-Amino-3-(methoxycarbonyl)thiophene
Methyl 2-aminothiophene-3-carboxylate
Methyl 2-aminothiophene-3-carboxylate
2-氨基噻吩-3-羧酸甲酯
CAS Number
4651-81-4
EC Number
225-084-8
MDL Number
MFCD00159547
PubChem SID
24880077
160990011
PubChem CID
78381

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.759457  H Acceptors
H Donor LogD (pH = 5.5) 1.7442348 
LogD (pH = 7.4) 1.7442348  Log P 1.7442348 
Molar Refractivity 39.0494 cm3 Polarizability 14.631905 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
76-81 °C expand Show data source
76-81 °C(lit.) expand Show data source
76-81°C expand Show data source
78 - 80°C expand Show data source
99 - 103 °C expand Show data source
Partition Coefficient
0.499 expand Show data source
Hydrophobicity(logP)
1.863 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
C4H2SCOOCH3NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563080 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle