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1203499-03-9 molecular structure
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1-(5,6-dimethoxypyridin-2-yl)ethan-1-one

ChemBase ID: 50565
Molecular Formular: C9H11NO3
Molecular Mass: 181.18854
Monoisotopic Mass: 181.07389322
SMILES and InChIs

SMILES:
c1c(nc(c(c1)OC)OC)C(=O)C
Canonical SMILES:
COc1nc(ccc1OC)C(=O)C
InChI:
InChI=1S/C9H11NO3/c1-6(11)7-4-5-8(12-2)9(10-7)13-3/h4-5H,1-3H3
InChIKey:
XNEPIRBDNGNMDZ-UHFFFAOYSA-N

Cite this record

CBID:50565 http://www.chembase.cn/molecule-50565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5,6-dimethoxypyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(5,6-dimethoxypyridin-2-yl)ethanone
Synonyms
1-(5,6-Dimethoxypyridin-2-yl)ethanone
1-(5,6-Dimethoxypyridin-2-yl)ethanone
CAS Number
1203499-03-9
MDL Number
MFCD13563049
PubChem SID
162055328
PubChem CID
46318111

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.099621  H Acceptors
H Donor LogD (pH = 5.5) 0.9781832 
LogD (pH = 7.4) 0.9781862  Log P 0.97818625 
Molar Refractivity 47.1718 cm3 Polarizability 18.244179 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
97% expand Show data source
Empirical Formula (Hill Notation)
C9H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000753 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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