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76015-11-7 molecular structure
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3-methoxy-2-methyl-1,4-dihydropyridin-4-one

ChemBase ID: 85267
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
[nH]1c(c(c(=O)cc1)OC)C
Canonical SMILES:
COc1c(C)[nH]ccc1=O
InChI:
InChI=1S/C7H9NO2/c1-5-7(10-2)6(9)3-4-8-5/h3-4H,1-2H3,(H,8,9)
InChIKey:
GNWSQENQZGWCSW-UHFFFAOYSA-N

Cite this record

CBID:85267 http://www.chembase.cn/molecule-85267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-2-methyl-1,4-dihydropyridin-4-one
IUPAC Traditional name
3-methoxy-2-methyl-1H-pyridin-4-one
Synonyms
3-Methoxy-2-methyl-1H-pyridin-4-one
3-Methoxy-2-methylpyridin-4(1H)-one
3-methoxy-2-methyl-1,4-dihydropyridin-4-one
3-甲氧基-2-甲基-1H-吡啶-4-酮
CAS Number
76015-11-7
MDL Number
MFCD03093994
MFCD00207374
PubChem SID
162072383
24878586
PubChem CID
323424

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.410941  H Acceptors
H Donor LogD (pH = 5.5) 0.34169793 
LogD (pH = 7.4) 0.3378149  Log P 0.3418274 
Molar Refractivity 40.1541 cm3 Polarizability 14.3264 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-160 °C(lit.) expand Show data source
Hydrophobicity(logP)
-0.771 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542164 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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