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1228666-01-0 molecular structure
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5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 51672
Molecular Formular: C12H13FN2Si
Molecular Mass: 232.3289232
Monoisotopic Mass: 232.08320318
SMILES and InChIs

SMILES:
c1(cnc2c(c1C#C[Si](C)(C)C)cc[nH]2)F
Canonical SMILES:
Fc1cnc2c(c1C#C[Si](C)(C)C)cc[nH]2
InChI:
InChI=1S/C12H13FN2Si/c1-16(2,3)7-5-9-10-4-6-14-12(10)15-8-11(9)13/h4,6,8H,1-3H3,(H,14,15)
InChIKey:
CWLBIWBZPQAUCP-UHFFFAOYSA-N

Cite this record

CBID:51672 http://www.chembase.cn/molecule-51672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-fluoro-4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
Synonyms
5-Fluoro-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine
5-Fluoro-4-((trimethylsilyl)ethynyl)-1H-pyrrolo-[2,3-b]pyridine
5-Fluoro-4-((trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1228666-01-0
MDL Number
MFCD16628256
PubChem SID
162056435
PubChem CID
49761626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49761626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.503188  H Acceptors
H Donor LogD (pH = 5.5) 3.4046426 
LogD (pH = 7.4) 3.4046993  Log P 3.4047 
Molar Refractivity 55.3932 cm3 Polarizability 24.664318 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)
C12H13FN2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001064 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

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