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52605-99-9 molecular structure
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5,6-dimethoxypyridine-3-carbaldehyde

ChemBase ID: 32503
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
c1(c(ncc(c1)C=O)OC)OC
Canonical SMILES:
COc1cc(C=O)cnc1OC
InChI:
InChI=1S/C8H9NO3/c1-11-7-3-6(5-10)4-9-8(7)12-2/h3-5H,1-2H3
InChIKey:
BVQOHVMOURVZMO-UHFFFAOYSA-N

Cite this record

CBID:32503 http://www.chembase.cn/molecule-32503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethoxypyridine-3-carbaldehyde
IUPAC Traditional name
5,6-dimethoxypyridine-3-carbaldehyde
Synonyms
5,6-Dimethoxynicotinaldehyde
5,6-Dimethoxynicotinaldehyde
CAS Number
52605-99-9
MDL Number
MFCD11857649
PubChem SID
160995810
PubChem CID
14183703

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74715006  LogD (pH = 7.4) 0.74719024 
Log P 0.7471907  Molar Refractivity 43.725 cm3
Polarizability 16.410646 Å3 Polar Surface Area 48.42 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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000511 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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