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75358-90-6 molecular structure
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ethyl 2-cyanopyridine-3-carboxylate

ChemBase ID: 287226
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
O=C(OCC)c1c(C#N)nccc1
Canonical SMILES:
CCOC(=O)c1cccnc1C#N
InChI:
InChI=1S/C9H8N2O2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2H2,1H3
InChIKey:
KOAWFXMHARNHJY-UHFFFAOYSA-N

Cite this record

CBID:287226 http://www.chembase.cn/molecule-287226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyanopyridine-3-carboxylate
IUPAC Traditional name
ethyl 2-cyanopyridine-3-carboxylate
Synonyms
ETHYL 2-CYANOPYRIDINE-3-CARBOXYLATE
Ethyl 2-cyanonicotinate
CAS Number
75358-90-6
PubChem SID
180672757
PubChem CID
12747366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12747366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3578043  LogD (pH = 7.4) 1.3578048 
Log P 1.3578048  Molar Refractivity 46.0246 cm3
Polarizability 17.559042 Å3 Polar Surface Area 62.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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