Home > Compound List > Compound details
50458-79-2 molecular structure
click picture or here to close

ethyl isoquinoline-3-carboxylate

ChemBase ID: 67062
Molecular Formular: C12H11NO2
Molecular Mass: 201.22124
Monoisotopic Mass: 201.0789786
SMILES and InChIs

SMILES:
c1nc(cc2ccccc12)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ncc2c(c1)cccc2
InChI:
InChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3
InChIKey:
IFSCYCNNAIADLI-UHFFFAOYSA-N

Cite this record

CBID:67062 http://www.chembase.cn/molecule-67062.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl isoquinoline-3-carboxylate
IUPAC Traditional name
ethyl isoquinoline-3-carboxylate
Synonyms
3-(Ethoxycarbonyl)isoquinoline
Ethyl isoquinolin-3-carboxylate 97%
Ethyl 3-isoquinolinecarboxylate
ethyl isoquinoline-3-carboxylate
CAS Number
50458-79-2
MDL Number
MFCD10566077
PubChem SID
162032798
PubChem CID
11435602

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.290932  LogD (pH = 7.4) 2.2911823 
Log P 2.2911854  Molar Refractivity 56.7532 cm3
Polarizability 23.223686 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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