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626604-80-6 molecular structure
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ethyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

ChemBase ID: 39839
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccn2)C(=O)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=O)c1c[nH]c2c1cccn2
InChI:
InChI=1S/C11H10N2O3/c1-2-16-11(15)9(14)8-6-13-10-7(8)4-3-5-12-10/h3-6H,2H2,1H3,(H,12,13)
InChIKey:
CCFIFACOXYODQN-UHFFFAOYSA-N

Cite this record

CBID:39839 http://www.chembase.cn/molecule-39839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
IUPAC Traditional name
ethyl 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
Synonyms
ethyl 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate
Ethyl 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-acetate
CAS Number
626604-80-6
MDL Number
MFCD05256119
PubChem SID
161003146
PubChem CID
5707268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5707268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.46754  H Acceptors
H Donor LogD (pH = 5.5) 1.4701006 
LogD (pH = 7.4) 1.4749738  Log P 1.4750744 
Molar Refractivity 56.6556 cm3 Polarizability 22.180403 Å3
Polar Surface Area 72.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 - 162 °C expand Show data source
160-162°C expand Show data source
Storage Warning
IRRITANT 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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