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94413-64-6 molecular structure
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methyl 2-cyanopyridine-4-carboxylate

ChemBase ID: 68369
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
C(=O)(c1ccnc(c1)C#N)OC
Canonical SMILES:
COC(=O)c1ccnc(c1)C#N
InChI:
InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-10-7(4-6)5-9/h2-4H,1H3
InChIKey:
ORVHMLCJEKDDAX-UHFFFAOYSA-N

Cite this record

CBID:68369 http://www.chembase.cn/molecule-68369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-cyanopyridine-4-carboxylate
IUPAC Traditional name
methyl 2-cyanopyridine-4-carboxylate
Synonyms
Methyl 2-cyanoisonicotinate
methyl 2-cyanopyridine-4-carboxylate
CAS Number
94413-64-6
MDL Number
MFCD07367894
PubChem SID
162034100
PubChem CID
12132796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12132796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0009965  LogD (pH = 7.4) 1.0009968 
Log P 1.0009968  Molar Refractivity 41.276 cm3
Polarizability 15.7264185 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
109 - 111°C expand Show data source
Hydrophobicity(logP)
0.496 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
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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