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136705-64-1 molecular structure
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(2R,5R)-1-{2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane

ChemBase ID: 140452
Molecular Formular: C22H36P2
Molecular Mass: 362.468762
Monoisotopic Mass: 362.22922441
SMILES and InChIs

SMILES:
CC[C@@H]1CC[C@H](P1c1ccccc1P1[C@@H](CC[C@H]1CC)CC)CC
Canonical SMILES:
CC[C@@H]1CC[C@H](P1c1ccccc1P1[C@H](CC)CC[C@H]1CC)CC
InChI:
InChI=1S/C22H36P2/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4/h9-12,17-20H,5-8,13-16H2,1-4H3/t17-,18-,19-,20-/m1/s1
InChIKey:
GVVCHDNSTMEUCS-UAFMIMERSA-N

Cite this record

CBID:140452 http://www.chembase.cn/molecule-140452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R)-1-{2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane
IUPAC Traditional name
(2R,5R)-1-{2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane
Synonyms
(2R,2′R,5R,5′R)-2,2′-5,5′-Tetraethyl-1,1′-(o-phenylene)diphospholane
(R,R)-Ethyl-DUPHOS
(-)-1,2-Bis[(2R,5R)-2,5-diethylphospholano]benzene
(2R,2′R,5R,5′R)-2,2′-5,5′-四乙基-1,1′-(邻亚苯基)二磷烷
(R,R)-乙基-DUPHOS
(-)-1,2-双[(2R,5R)-2,5-二乙基膦烷基]苯
CAS Number
136705-64-1
MDL Number
MFCD00142335
Beilstein Number
4814174
PubChem SID
162234696
24884987
24848548
PubChem CID
2734549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.78217  LogD (pH = 7.4) 6.0301037 
Log P 6.0478  Molar Refractivity 108.7338 cm3
Polarizability 43.824978 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.01 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.6 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
~90% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C22H36P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14736 external link
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands
Sigma Aldrich - 668494 external link
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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