Home > Compound List > Compound details
596851-24-0 molecular structure
click picture or here to close

(4R,5R)-2-chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidine

ChemBase ID: 143064
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?/m1/s1
InChIKey:
XHCRAANIMMYPDV-HWURVSIFSA-N

Cite this record

CBID:143064 http://www.chembase.cn/molecule-143064.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,5R)-2-chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidine
IUPAC Traditional name
(4R,5R)-2-chloro-3,4-dimethyl-5-phenyl-2-(prop-2-en-1-yl)-1,3,2-oxazasilolidine
Synonyms
(2S,4R,5R)-2-Chloro-3,4-dimethyl-5-phenyl-2-(2-propen-1-yl)-1-oxa-3-aza-2-silacyclopentane
(4R,5R)-2-Allyl-2-chloro-3,4-dimethyl-1,3,2-oxazasilolidine
(4R,5R)-2-Chloro-3,4-dimethyl-5-phenyl-2-(2-propenyl)-1-oxa-3-aza-2-silacyclopentane
1-oxa-3-aza-2-Silacyclopentane(1R,2R)-pseudoephedrine allylchlorosilane
(4R,5R)-2-Allyl-2-chloro-3,4-dimethyl-5-phenyl-1-oxa-3-aza-2-silacyclopentane
(2S,4R,5R)-2-氯-3,4-二甲基-5-苯基-2-(2-丙烯-1-基)-1-氧杂-3-氮杂-2-硅杂环戊烷
(4R,5R)-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
(4R,5R)-2-烯丙基-2-氯-3,4-二甲基-1,3,2-氧氮杂硅杂环戊烷
1-氧杂-3-氮杂-2-硅杂环戊烷(1R,2R)-伪麻黄碱烯丙基氯硅烷
(4R,5R)-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
596851-24-0
PubChem SID
162237287
PubChem CID
10468210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
719056 external link Add to cart Please log in.
Data Source Data ID
PubChem 10468210 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
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.086 g/mL at 25 °C expand Show data source
Optical Rotation
[α]20/D -79°, c = 0.6 in ethanol 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 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H18ClNOSi expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 719056 external link
Packaging
1 g in glass bottle
Legal Information
U.S. Patent No. 7,534,905
Application
Leighton’s Strained Silacycles: Powerful Enantioselective Allylation Reagents

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle