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1228665-89-1 molecular structure
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5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 51663
Molecular Formular: C10H9FN2
Molecular Mass: 176.1902632
Monoisotopic Mass: 176.07497652
SMILES and InChIs

SMILES:
c1(cnc2c(c1CC=C)cc[nH]2)F
Canonical SMILES:
C=CCc1c(F)cnc2c1cc[nH]2
InChI:
InChI=1S/C10H9FN2/c1-2-3-7-8-4-5-12-10(8)13-6-9(7)11/h2,4-6H,1,3H2,(H,12,13)
InChIKey:
HEFTUUKTEVFJJF-UHFFFAOYSA-N

Cite this record

CBID:51663 http://www.chembase.cn/molecule-51663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-fluoro-4-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]pyridine
Synonyms
4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine
4-Allyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine
CAS Number
1228665-89-1
MDL Number
MFCD16628248
PubChem SID
162056426
PubChem CID
49761617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.182653  H Acceptors
H Donor LogD (pH = 5.5) 2.463028 
LogD (pH = 7.4) 2.4630697  Log P 2.4630702 
Molar Refractivity 49.4439 cm3 Polarizability 18.90598 Å3
Polar Surface Area 28.68 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)
C10H9FN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001055 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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