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6283-81-4 molecular structure
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ethyl 3-oxo-3-(pyridin-3-yl)propanoate

ChemBase ID: 18348
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
C(C(=O)c1cnccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)CC(=O)c1cccnc1
InChI:
InChI=1S/C10H11NO3/c1-2-14-10(13)6-9(12)8-4-3-5-11-7-8/h3-5,7H,2,6H2,1H3
InChIKey:
APQGYFNHIWMRIJ-UHFFFAOYSA-N

Cite this record

CBID:18348 http://www.chembase.cn/molecule-18348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-oxo-3-(pyridin-3-yl)propanoate
IUPAC Traditional name
ethyl 3-oxo-3-(pyridin-3-yl)propanoate
Synonyms
3-Oxo-3-pyridin-3-yl-propionic acid ethyl ester
ethyl 3-oxo-3-pyridin-3-ylpropanoate
Ethyl 3-oxo-3-(pyridin-3-yl)propanoate
CAS Number
6283-81-4
MDL Number
MFCD00160418
PubChem SID
160981655
PubChem CID
222197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 222197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.224216  H Acceptors
H Donor LogD (pH = 5.5) 0.7076066 
LogD (pH = 7.4) 0.7074948  Log P 0.70815134 
Molar Refractivity 50.1657 cm3 Polarizability 19.48403 Å3
Polar Surface Area 56.26 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
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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