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1015609-91-2 molecular structure
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4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 23859
Molecular Formular: C12H14N2Si
Molecular Mass: 214.33846
Monoisotopic Mass: 214.09262499
SMILES and InChIs

SMILES:
c1cnc2c(c1C#C[Si](C)(C)C)cc[nH]2
Canonical SMILES:
C[Si](C#Cc1ccnc2c1cc[nH]2)(C)C
InChI:
InChI=1S/C12H14N2Si/c1-15(2,3)9-6-10-4-7-13-12-11(10)5-8-14-12/h4-5,7-8H,1-3H3,(H,13,14)
InChIKey:
OKPRDNLCWKLXGV-UHFFFAOYSA-N

Cite this record

CBID:23859 http://www.chembase.cn/molecule-23859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
4-[2-(trimethylsilyl)ethynyl]-1H-pyrrolo[2,3-b]pyridine
Synonyms
4-((Trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine
4-((Trimethylsilyl)ethynyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1015609-91-2
MDL Number
MFCD09859123
PubChem SID
160987166
PubChem CID
24229272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.773276  H Acceptors
H Donor LogD (pH = 5.5) 3.2502344 
LogD (pH = 7.4) 3.265008  Log P 3.2652 
Molar Refractivity 55.1768 cm3 Polarizability 25.030092 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)
C12H14N2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000972 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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