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20928-63-6 molecular structure
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3-methoxy-1,2-dihydropyridin-2-one

ChemBase ID: 78528
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
[nH]1cccc(c1=O)OC
Canonical SMILES:
COc1ccc[nH]c1=O
InChI:
InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKey:
LKIMDXQLHFCXQF-UHFFFAOYSA-N

Cite this record

CBID:78528 http://www.chembase.cn/molecule-78528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-1,2-dihydropyridin-2-one
IUPAC Traditional name
3-methoxy-1H-pyridin-2-one
Synonyms
3-Methoxy-2-oxopyridine
3-Methoxypyridin-2-one
3-Methoxy-2(1H)-pyridone
3-甲氧基-2(1H)-吡啶酮
CAS Number
20928-63-6
EC Number
244-116-1
MDL Number
MFCD00006015
PubChem SID
24848740
162043293
PubChem CID
88731

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88731 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.9008  H Acceptors
H Donor LogD (pH = 5.5) -0.11713658 
LogD (pH = 7.4) -0.117256485  Log P -0.117135055 
Molar Refractivity 34.7639 cm3 Polarizability 12.494071 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
115-117 °C(lit.) expand Show data source
115-117°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
97% expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 145653 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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