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54950-20-8 molecular structure
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methyl 3-oxo-3-(pyridin-3-yl)propanoate

ChemBase ID: 10204
Molecular Formular: C9H9NO3
Molecular Mass: 179.17266
Monoisotopic Mass: 179.05824315
SMILES and InChIs

SMILES:
C(C(=O)c1cnccc1)C(=O)OC
Canonical SMILES:
COC(=O)CC(=O)c1cccnc1
InChI:
InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
InChIKey:
JUQKVXRLRKKRPL-UHFFFAOYSA-N

Cite this record

CBID:10204 http://www.chembase.cn/molecule-10204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-oxo-3-(pyridin-3-yl)propanoate
IUPAC Traditional name
methyl 3-oxo-3-(pyridin-3-yl)propanoate
Synonyms
Methyl nicotinoylacetate
CAS Number
54950-20-8
MDL Number
MFCD00216524
PubChem SID
160973511
PubChem CID
108645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 108645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.42278  H Acceptors
H Donor LogD (pH = 5.5) 0.5795042 
LogD (pH = 7.4) 0.2951563  Log P 0.35134342 
Molar Refractivity 45.4171 cm3 Polarizability 17.65337 Å3
Polar Surface Area 56.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
34-42°C expand Show data source
39-42°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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