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41051-03-0 molecular structure
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ethyl 5-cyanopyridine-2-carboxylate

ChemBase ID: 43068
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
c1(cnc(cc1)C(=O)OCC)C#N
Canonical SMILES:
CCOC(=O)c1ccc(cn1)C#N
InChI:
InChI=1S/C9H8N2O2/c1-2-13-9(12)8-4-3-7(5-10)6-11-8/h3-4,6H,2H2,1H3
InChIKey:
GXSJSHGZQTWJLG-UHFFFAOYSA-N

Cite this record

CBID:43068 http://www.chembase.cn/molecule-43068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-cyanopyridine-2-carboxylate
IUPAC Traditional name
ethyl 5-cyanopyridine-2-carboxylate
Synonyms
Ethyl 5-cyano-2-pyridinecarboxylate
CAS Number
41051-03-0
MDL Number
MFCD09152772
PubChem SID
162047831
PubChem CID
12400735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12400735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1578048  LogD (pH = 7.4) 1.1578048 
Log P 1.1578048  Molar Refractivity 46.0246 cm3
Polarizability 17.557932 Å3 Polar Surface Area 62.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76 °C expand Show data source
74-76°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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