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944937-79-5 molecular structure
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1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

ChemBase ID: 23836
Molecular Formular: C8H5N3
Molecular Mass: 143.1454
Monoisotopic Mass: 143.04834718
SMILES and InChIs

SMILES:
c1(cnc2c(c1)[nH]cc2)C#N
Canonical SMILES:
N#Cc1cnc2c(c1)[nH]cc2
InChI:
InChI=1S/C8H5N3/c9-4-6-3-8-7(11-5-6)1-2-10-8/h1-3,5,10H
InChIKey:
KKJCNVUFINZIBG-UHFFFAOYSA-N

Cite this record

CBID:23836 http://www.chembase.cn/molecule-23836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
IUPAC Traditional name
1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
Synonyms
1H-Pyrrolo[3,2-b]pyridine-6-carbonitrile
1H-Pyrrolo[3,2-b]pyridine-6-carbonitrile
CAS Number
944937-79-5
MDL Number
MFCD09763664
PubChem SID
160987143
PubChem CID
24229257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.042386  H Acceptors
H Donor LogD (pH = 5.5) 1.0962682 
LogD (pH = 7.4) 1.0962816  Log P 1.0962819 
Molar Refractivity 40.3372 cm3 Polarizability 16.503546 Å3
Polar Surface Area 52.47 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
Empirical Formula (Hill Notation)
C8H5N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000948 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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