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1217450-13-9 molecular structure
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(2R)-2-[bis(3,5-dimethylphenyl)[(trimethylsilyl)oxy]methyl]pyrrolidine hydrochloride

ChemBase ID: 140310
Molecular Formular: C24H36ClNOSi
Molecular Mass: 418.08724
Monoisotopic Mass: 417.22546899
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)C(c1cc(cc(c1)C)C)([C@H]1CCCN1)O[Si](C)(C)C)C.Cl
Canonical SMILES:
Cc1cc(C)cc(c1)C(c1cc(C)cc(c1)C)([C@H]1CCCN1)O[Si](C)(C)C.Cl
InChI:
InChI=1S/C24H35NOSi.ClH/c1-17-11-18(2)14-21(13-17)24(26-27(5,6)7,23-9-8-10-25-23)22-15-19(3)12-20(4)16-22;/h11-16,23,25H,8-10H2,1-7H3;1H/t23-;/m1./s1
InChIKey:
WTDMRDKYLPARGO-GNAFDRTKSA-N

Cite this record

CBID:140310 http://www.chembase.cn/molecule-140310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[bis(3,5-dimethylphenyl)[(trimethylsilyl)oxy]methyl]pyrrolidine hydrochloride
IUPAC Traditional name
(2R)-2-[bis(3,5-dimethylphenyl)[(trimethylsilyl)oxy]methyl]pyrrolidine hydrochloride
Synonyms
(R)-2-[Bis(3,5-dimethylphenyl)(trimethylsilyloxy)methyl]pyrrolidine hydrochloride
(R)-α,α-Bis(3,5-dimethylphenyl)prolinol-trimethylsilyl ether hydrobromide
(R)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol trimethylsilyl ether hydrochloride
(R)-α,α-双(3,5-二甲苯基)-2-吡咯烷甲醇三甲基硅醚
(R)-α,α-双(3,5-二甲苯基)脯氨醇-三甲基硅醚
(R)-2-[双(3,5-二甲苯基)(三甲基硅氧基)甲基]吡咯烷
CAS Number
1217450-13-9
MDL Number
MFCD10566968
PubChem SID
162234554
PubChem CID
71310394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
671304 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2606294  LogD (pH = 7.4) 4.1256557 
Log P 6.8311  Molar Refractivity 113.4736 cm3
Polarizability 46.17822 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-163 °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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.5% (HPLC) expand Show data source
97% expand Show data source
Optical Purity
enantiomeric excess: ≥96.5% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H35NOSi · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 671304 external link
Application
Catalyst for enantioselective ene reaction1; dienamine catalysis2; catalyst for alpha-sulfenylation of aldehydes3
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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