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13119-76-1 molecular structure
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ethyl 2-oxo-3-(quinolin-2-yl)propanoate

ChemBase ID: 230633
Molecular Formular: C14H13NO3
Molecular Mass: 243.25792
Monoisotopic Mass: 243.08954328
SMILES and InChIs

SMILES:
n1c(CC(=O)C(=O)OCC)ccc2c1cccc2
Canonical SMILES:
CCOC(=O)C(=O)Cc1ccc2c(n1)cccc2
InChI:
InChI=1S/C14H13NO3/c1-2-18-14(17)13(16)9-11-8-7-10-5-3-4-6-12(10)15-11/h3-8H,2,9H2,1H3
InChIKey:
ORRFCFGNBCDGIS-UHFFFAOYSA-N

Cite this record

CBID:230633 http://www.chembase.cn/molecule-230633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxo-3-(quinolin-2-yl)propanoate
IUPAC Traditional name
ethyl 2-oxo-3-(quinolin-2-yl)propanoate
Synonyms
2-Oxo-3-quinolin-2-yl-propionic acid ethyl ester
CAS Number
13119-76-1
MDL Number
MFCD00971095
PubChem SID
164286543
PubChem CID
2063663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03938 external link Add to cart Please log in.
Data Source Data ID
PubChem 2063663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.712685  H Acceptors
H Donor LogD (pH = 5.5) 3.1722374 
LogD (pH = 7.4) 3.1794243  Log P 3.179754 
Molar Refractivity 65.7786 cm3 Polarizability 26.983469 Å3
Polar Surface Area 56.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
130 - 132°C expand Show data source
Hydrophobicity(logP)
1.736 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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