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1112851-31-6 molecular structure
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5,6-dimethoxypyridine-3-carbonitrile

ChemBase ID: 32514
Molecular Formular: C8H8N2O2
Molecular Mass: 164.16132
Monoisotopic Mass: 164.05857751
SMILES and InChIs

SMILES:
c1(c(ncc(c1)C#N)OC)OC
Canonical SMILES:
COc1cc(C#N)cnc1OC
InChI:
InChI=1S/C8H8N2O2/c1-11-7-3-6(4-9)5-10-8(7)12-2/h3,5H,1-2H3
InChIKey:
NSGJRTBSLYQQTP-UHFFFAOYSA-N

Cite this record

CBID:32514 http://www.chembase.cn/molecule-32514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethoxypyridine-3-carbonitrile
IUPAC Traditional name
5,6-dimethoxypyridine-3-carbonitrile
Synonyms
5,6-Dimethoxynicotinonitrile
5,6-Dimethoxynicotinonitrile
CAS Number
1112851-31-6
MDL Number
MFCD11857660
PubChem SID
160995821
PubChem CID
46736759

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.89078444  LogD (pH = 7.4) 0.89078456 
Log P 0.89078456  Molar Refractivity 42.8626 cm3
Polarizability 16.332184 Å3 Polar Surface Area 55.14 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)
C8H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000523 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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