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131674-40-3 molecular structure
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1-(2-methoxypyridin-3-yl)ethan-1-one

ChemBase ID: 815737
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C(=O)(C)c1c(nccc1)OC
Canonical SMILES:
COc1ncccc1C(=O)C
InChI:
InChI=1S/C8H9NO2/c1-6(10)7-4-3-5-9-8(7)11-2/h3-5H,1-2H3
InChIKey:
JOYKURWXKUIHDB-UHFFFAOYSA-N

Cite this record

CBID:815737 http://www.chembase.cn/molecule-815737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxypyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(2-methoxypyridin-3-yl)ethanone
Synonyms
1-(2-methoxypyridin-3-yl)ethanone
CAS Number
131674-40-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38144 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38144 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.092264  H Acceptors
H Donor LogD (pH = 5.5) 0.749905 
LogD (pH = 7.4) 0.7500059  Log P 0.75000715 
Molar Refractivity 41.0806 cm3 Polarizability 15.697852 Å3
Polar Surface Area 39.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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