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149379-73-7 molecular structure
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2-methoxy-5-methylpyridine-3-carbonitrile

ChemBase ID: 50589
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C#N)OC)C
Canonical SMILES:
N#Cc1cc(C)cnc1OC
InChI:
InChI=1S/C8H8N2O/c1-6-3-7(4-9)8(11-2)10-5-6/h3,5H,1-2H3
InChIKey:
CZKDMJBSPOUACB-UHFFFAOYSA-N

Cite this record

CBID:50589 http://www.chembase.cn/molecule-50589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-methylpyridine-3-carbonitrile
IUPAC Traditional name
2-methoxy-5-methylpyridine-3-carbonitrile
Synonyms
2-Methoxy-5-methylnicotinonitrile
2-Methoxy-5-methylnicotinonitrile
CAS Number
149379-73-7
MDL Number
MFCD13563068
PubChem SID
162055352
PubChem CID
45079856

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5618762  LogD (pH = 7.4) 1.5618773 
Log P 1.5618773  Molar Refractivity 41.4406 cm3
Polarizability 15.552688 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000781 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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