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866683-43-4 molecular structure
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ethyl 5-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate

ChemBase ID: 813961
Molecular Formular: C13H17NO2Si
Molecular Mass: 247.36508
Monoisotopic Mass: 247.10285532
SMILES and InChIs

SMILES:
O(C(=O)c1cc(cnc1)C#C[Si](C)(C)C)CC
Canonical SMILES:
CCOC(=O)c1cncc(c1)C#C[Si](C)(C)C
InChI:
InChI=1S/C13H17NO2Si/c1-5-16-13(15)12-8-11(9-14-10-12)6-7-17(2,3)4/h8-10H,5H2,1-4H3
InChIKey:
LTPFVUJEJVTAOC-UHFFFAOYSA-N

Cite this record

CBID:813961 http://www.chembase.cn/molecule-813961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate
IUPAC Traditional name
ethyl 5-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate
Synonyms
ethyl 5-((trimethylsilyl)ethynyl)nicotinate
CAS Number
866683-43-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36079 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36079 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2237191  LogD (pH = 7.4) 3.2239964 
Log P 3.224  Molar Refractivity 60.9116 cm3
Polarizability 26.727898 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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