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879904-82-2 molecular structure
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tert-butyl 2-(hydroxydimethylsilyl)-1H-pyrrole-1-carboxylate

ChemBase ID: 144606
Molecular Formular: C11H19NO3Si
Molecular Mass: 241.35896
Monoisotopic Mass: 241.11342001
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)n1cccc1[Si](C)(C)O
Canonical SMILES:
O=C(n1cccc1[Si](O)(C)C)OC(C)(C)C
InChI:
InChI=1S/C11H19NO3Si/c1-11(2,3)15-10(13)12-8-6-7-9(12)16(4,5)14/h6-8,14H,1-5H3
InChIKey:
RLDVDBYGGISJNL-UHFFFAOYSA-N

Cite this record

CBID:144606 http://www.chembase.cn/molecule-144606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-(hydroxydimethylsilyl)-1H-pyrrole-1-carboxylate
IUPAC Traditional name
tert-butyl 2-(hydroxydimethylsilyl)pyrrole-1-carboxylate
Synonyms
N-Boc-2-(hydroxydimethylsilyl)pyrrole
(N-Boc-2-pyrrolyl)dimethylsilanol
tert-Butyl 2-(hydroxydimethylsilyl)pyrrole-1-carboxylate
1-Boc-2-(hydroxydimethylsilyl)pyrrole
N-Boc-2-(羟基二甲基硅基)吡咯
(N-Boc-2-吡咯基)二甲基硅烷醇
1-Boc-2-(羟基二甲硅基)吡咯
CAS Number
879904-82-2
MDL Number
MFCD08457657
PubChem SID
162238818
24885023
PubChem CID
12168051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12168051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.953146  H Acceptors
H Donor LogD (pH = 5.5) 1.0972998 
LogD (pH = 7.4) 1.0972879  Log P 1.0973 
Molar Refractivity 58.3107 cm3 Polarizability 25.236067 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-57 °C expand Show data source
53-57°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
((CH3)3COC(O))(C4H3N)(Si(CH3)2(OH)) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669164 external link
Application
A useful silicon nucleophile for Pd-catalyzed cross-coupling.1
Packaging
1 g in glass bottle
Protocols & Applications
Cross-Coupling using Organosilanols as Powerful Nucleophiles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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