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5654-97-7 molecular structure
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1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

ChemBase ID: 63084
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
N1c2c(cccn2)CC1=O
Canonical SMILES:
O=C1Cc2c(N1)nccc2
InChI:
InChI=1S/C7H6N2O/c10-6-4-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10)
InChIKey:
ZXSQEZNORDWBGZ-UHFFFAOYSA-N

Cite this record

CBID:63084 http://www.chembase.cn/molecule-63084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
IUPAC Traditional name
1H,3H-pyrrolo[2,3-b]pyridin-2-one
Synonyms
1,3-Dihydro-2H-pyrrolo[2,3-b]pyridin-2-one
1,3-Dihydropyrrolo[2,3-b]pyridin-2-one
1H-Pyrrolo[2,3-b]pyridin-2(3H)-one
7-Aza-2-oxindole
7-Azaoxindole
1,3-Dihydropyrrolo[2,3-b]pyridin-2-one
1,3-Dihydro-2H-pyrrolo[2,3-b]pyridin-2-one
CAS Number
5654-97-7
MDL Number
MFCD07367951
PubChem SID
162028823
PubChem CID
13864095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13864095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.770442  H Acceptors
H Donor LogD (pH = 5.5) 0.439838 
LogD (pH = 7.4) 0.44870254  Log P 0.44883528 
Molar Refractivity 37.7415 cm3 Polarizability 13.590853 Å3
Polar Surface Area 41.99 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A801725 external link
Used for preparation of 3-(anilinomethylene)oxindoles and analogs as protein tyrosine kinase and protein serine/threonine kinase inhibitors.

REFERENCES

REFERENCES

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  • • Corbett, M., et al.: Biochem. J., 183, 269 (1979)
  • • Colonna, S., et al.: Biochemistry, 29, 10465 (1979)
  • • Sun, W., et al.: Biochem. Cell Biol., 72, 321 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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