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1203499-04-0 molecular structure
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5-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-chloro-3-iodopyridine

ChemBase ID: 50586
Molecular Formular: C16H26ClIN2OSi
Molecular Mass: 452.83341
Monoisotopic Mass: 452.05476567
SMILES and InChIs

SMILES:
c1(cnc(c(c1)I)Cl)N1CC(CC1)CO[Si](C(C)(C)C)(C)C
Canonical SMILES:
Clc1ncc(cc1I)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C16H26ClIN2OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)13-8-14(18)15(17)19-9-13/h8-9,12H,6-7,10-11H2,1-5H3
InChIKey:
LHQXTKWGOAUMSV-UHFFFAOYSA-N

Cite this record

CBID:50586 http://www.chembase.cn/molecule-50586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-chloro-3-iodopyridine
IUPAC Traditional name
5-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-chloro-3-iodopyridine
Synonyms
5-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-chloro-3-iodopyridine
5-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-chloro-3-iodopyridine
5-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-chloro-3-iodopyridine
CAS Number
1203499-04-0
MDL Number
MFCD13563065
PubChem SID
162055349
PubChem CID
46318130

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.067999  LogD (pH = 7.4) 5.068 
Log P 5.068  Molar Refractivity 101.2489 cm3
Polarizability 40.78346 Å3 Polar Surface Area 25.36 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H26ClIN2OSi expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000778 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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