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1261588-72-0 molecular structure
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ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

ChemBase ID: 61753
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
c12c(C(=O)OCC)ccnc1[nH]cc2
Canonical SMILES:
CCOC(=O)c1ccnc2c1cc[nH]2
InChI:
InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)
InChIKey:
CKCBQXQNAUHBDX-UHFFFAOYSA-N

Cite this record

CBID:61753 http://www.chembase.cn/molecule-61753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
IUPAC Traditional name
ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
Synonyms
Ethyl 7-azaindole-4-carboxylate
7-Azaindole-4-carboxylic acid ethyl ester
Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CAS Number
1261588-72-0
351439-07-1
MDL Number
MFCD15071133
PubChem SID
162027494
PubChem CID
56773892

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.484755  H Acceptors
H Donor LogD (pH = 5.5) 1.5814213 
LogD (pH = 7.4) 1.582074  Log P 1.5820824 
Molar Refractivity 51.7141 cm3 Polarizability 20.24662 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127 - 129 °C expand Show data source
127-129°C expand Show data source
127-129°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95+% expand Show data source
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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