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447440-43-9 molecular structure
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(4S,5S)-2-chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidine

ChemBase ID: 141577
Molecular Formular: C13H18ClNOSi
Molecular Mass: 267.82662
Monoisotopic Mass: 267.08461841
SMILES and InChIs

SMILES:
C[C@H]1[C@@H](O[Si](N1C)(CC=C)Cl)c1ccccc1
Canonical SMILES:
C=CC[Si]1(Cl)O[C@H]([C@@H](N1C)C)c1ccccc1
InChI:
InChI=1S/C13H18ClNOSi/c1-4-10-17(14)15(3)11(2)13(16-17)12-8-6-5-7-9-12/h4-9,11,13H,1,10H2,2-3H3/t11-,13+,17?/m0/s1
InChIKey:
XHCRAANIMMYPDV-APBZJUGRSA-N

Cite this record

CBID:141577 http://www.chembase.cn/molecule-141577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5S)-2-chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidine
IUPAC Traditional name
(4S,5S)-2-chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidine
Synonyms
(1S,2S)-pseudoephedrine allylchlorosilane
(4S,5S)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1,3,2-oxazasilolidine
(4S,5S)-2-Chloro-3,4-dimethyl-5-phenyl-2-(2-propenyl)-1-oxa-3-aza-2-silacyclopentane
(4S,5S)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1-oxa-3-aza-2-silacyclopentane
(1S,2S)-伪麻黄碱烯丙基氯硅烷
(4S,5S)-2-氯-3,4-二甲基-5-苯基-2-(2-丙烯基)-1-氧杂-3-氮杂-2-硅杂环戊烷
(4S,5S)-2-烯丙基-2-氯-3,4-二甲基-5-苯基-1,3,2-氧氮杂硅杂环戊烷
(4S,5S)-2-烯丙基-2-氯-3,4-二甲基-5-苯基-1-氧杂-3-氮杂-2-硅杂环戊烷
CAS Number
447440-43-9
MDL Number
MFCD09953823
PubChem SID
162235811
PubChem CID
10333223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
706671 external link Add to cart Please log in.
Data Source Data ID
PubChem 10333223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.19603504  LogD (pH = 7.4) 0.51350266 
Log P 3.4638  Molar Refractivity 68.421 cm3
Polarizability 29.21389 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120 °C/5 mmHg expand Show data source
Flash Point
100.4 °F expand Show data source
38 °C expand Show data source
Density
1.095 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.517 expand Show data source
Optical Rotation
[α]20/D 72.5°, c = 0.6 in ethanol (200 proof) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
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
10-15-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H261-H315-H319-H335 expand Show data source
GHS Precautionary statements
P231 + P232-P261-P305 + P351 + P338-P422 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C13H18ClNOSi expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706671 external link
Application
Reagent used in the enantioselective allylation of aldehydes3
Leighton’s Strained Silacycles: Powerful Enantioselective Allylation Reagents
• Practical, enantioselective allylation of acylhydrazones1
• Enantioselective allylation of ketimines: synthesis of tertiary carbinamines2
General description
This product is a mixture of diastereomers.
Packaging
1 g in glass bottle
Legal Information
U.S. Patent No. 7,534,905

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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