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1015610-15-7 molecular structure
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5-fluoro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

ChemBase ID: 23866
Molecular Formular: C8H4FN3
Molecular Mass: 161.1358632
Monoisotopic Mass: 161.03892536
SMILES and InChIs

SMILES:
c1(cnc2c(c1C#N)cc[nH]2)F
Canonical SMILES:
N#Cc1c(F)cnc2c1cc[nH]2
InChI:
InChI=1S/C8H4FN3/c9-7-4-12-8-5(1-2-11-8)6(7)3-10/h1-2,4H,(H,11,12)
InChIKey:
OUAZJINPTDHOAR-UHFFFAOYSA-N

Cite this record

CBID:23866 http://www.chembase.cn/molecule-23866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
IUPAC Traditional name
5-fluoro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Synonyms
5-Fluoro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
5-Fluoro-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CAS Number
1015610-15-7
MDL Number
MFCD09965884
PubChem SID
160987173
PubChem CID
24229277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.213846  H Acceptors
H Donor LogD (pH = 5.5) 1.2205956 
LogD (pH = 7.4) 1.2205955  Log P 1.2205956 
Molar Refractivity 40.8782 cm3 Polarizability 15.495856 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)
C8H4FN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000981 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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