Home > Compound List > Compound details
117516-88-8 molecular structure
click picture or here to close

ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate

ChemBase ID: 299932
Molecular Formular: C12H12N2O2S
Molecular Mass: 248.30088
Monoisotopic Mass: 248.06194863
SMILES and InChIs

SMILES:
s1c(c(c(c1)c1ccncc1)C(=O)OCC)N
Canonical SMILES:
CCOC(=O)c1c(N)scc1c1ccncc1
InChI:
InChI=1S/C12H12N2O2S/c1-2-16-12(15)10-9(7-17-11(10)13)8-3-5-14-6-4-8/h3-7H,2,13H2,1H3
InChIKey:
LKLAPQXKZAVVPT-UHFFFAOYSA-N

Cite this record

CBID:299932 http://www.chembase.cn/molecule-299932.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
IUPAC Traditional name
ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
Synonyms
ethyl 2-amino-4-(4-pyridinyl)-3-thiophenecarboxylate
2-Amino-4-(4-pyridyl)thiophene-3-carboxylic acid ethyl ester
Ethyl 2-amino-4-(4-pyridyl)thiophene-3-carboxylate
CAS Number
117516-88-8
MDL Number
MFCD01922021
PubChem SID
180685463
PubChem CID
874726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 874726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.586212  H Acceptors
H Donor LogD (pH = 5.5) 2.496204 
LogD (pH = 7.4) 2.530141  Log P 2.5305955 
Molar Refractivity 66.7773 cm3 Polarizability 26.440979 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

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