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76196-79-7 molecular structure
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ethyl 6-cyanopyridine-3-carboxylate

ChemBase ID: 294266
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
O=C(OCC)c1cnc(C#N)cc1
Canonical SMILES:
CCOC(=O)c1ccc(nc1)C#N
InChI:
InChI=1S/C9H8N2O2/c1-2-13-9(12)7-3-4-8(5-10)11-6-7/h3-4,6H,2H2,1H3
InChIKey:
OAUYNMCBOPUJCL-UHFFFAOYSA-N

Cite this record

CBID:294266 http://www.chembase.cn/molecule-294266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-cyanopyridine-3-carboxylate
IUPAC Traditional name
ethyl 6-cyanopyridine-3-carboxylate
Synonyms
Ethyl 6-cyanonicotinate
CAS Number
76196-79-7
PubChem SID
180679797
PubChem CID
13415155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD74072 Please log in.
Data Source Data ID
PubChem 13415155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3578047  LogD (pH = 7.4) 1.3578048 
Log P 1.3578048  Molar Refractivity 46.0246 cm3
Polarizability 17.556791 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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