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26510-52-1 molecular structure
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ethyl 3-oxo-3-(pyridin-2-yl)propanoate

ChemBase ID: 10205
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
C(=O)(CC(=O)c1ncccc1)OCC
Canonical SMILES:
CCOC(=O)CC(=O)c1ccccn1
InChI:
InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3
InChIKey:
FQHXWZMJALFSJJ-UHFFFAOYSA-N

Cite this record

CBID:10205 http://www.chembase.cn/molecule-10205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-oxo-3-(pyridin-2-yl)propanoate
IUPAC Traditional name
ethyl 3-oxo-3-(pyridin-2-yl)propanoate
Synonyms
Ethyl picolinoylacetate
Ethyl picolinoylacetate
Ethyl 3-oxo-3-(pyridin-2-yl)propionate
2-(3-Ethoxy-3-oxopropanoyl)pyridine
Ethyl 3-oxo-3-(pyridin-2-yl)propanoate
ethyl 3-oxo-3-(2-pyridinyl)propanoate
CAS Number
26510-52-1
MDL Number
MFCD20502699
MFCD00094022
PubChem SID
160973512
PubChem CID
2736461

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.060088  H Acceptors
H Donor LogD (pH = 5.5) 1.0934683 
LogD (pH = 7.4) 1.0930467  Log P 1.0940017 
Molar Refractivity 49.7937 cm3 Polarizability 19.488829 Å3
Polar Surface Area 56.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100-104°C/0.3mm expand Show data source
121-123°C/0.6mm expand Show data source
Flash Point
>200°C expand Show data source
Density
1.164 expand Show data source
Hydrophobicity(logP)
1.181 expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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