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136705-63-0 molecular structure
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(2R,5R)-1-{2-[(2R,5R)-2,5-bis(propan-2-yl)phospholan-1-yl]ethyl}-2,5-bis(propan-2-yl)phospholane

ChemBase ID: 140450
Molecular Formular: C22H44P2
Molecular Mass: 370.532282
Monoisotopic Mass: 370.29182467
SMILES and InChIs

SMILES:
CC(C)[C@H]1CC[C@@H](P1CCP1[C@H](CC[C@@H]1C(C)C)C(C)C)C(C)C
Canonical SMILES:
CC([C@H]1CC[C@@H](P1CCP1[C@H](CC[C@@H]1C(C)C)C(C)C)C(C)C)C
InChI:
InChI=1S/C22H44P2/c1-15(2)19-9-10-20(16(3)4)23(19)13-14-24-21(17(5)6)11-12-22(24)18(7)8/h15-22H,9-14H2,1-8H3/t19-,20-,21-,22-/m1/s1
InChIKey:
IRVIFEWWPYKALC-GXRSIYKFSA-N

Cite this record

CBID:140450 http://www.chembase.cn/molecule-140450.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-bis(propan-2-yl)phospholan-1-yl]ethyl}-2,5-bis(propan-2-yl)phospholane
IUPAC Traditional name
(2R,5R)-1-{2-[(2R,5R)-2,5-diisopropylphospholan-1-yl]ethyl}-2,5-diisopropylphospholane
Synonyms
(R,R)-Isopropyl-BPE
1,2-Bis[(2R,5R)-2,5-diisopropyl-1-phospholanyl]ethane
1,2-Bis[(2S,5S)-2,5-diisopropylphospholano]ethane
1,2-双[(2S,5S)-2,5-二异丙基膦烷基]乙烷
CAS Number
136705-63-0
528854-34-4
MDL Number
MFCD08705243
PubChem SID
162234694
24884983
PubChem CID
11707202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11707202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.822145  LogD (pH = 7.4) 4.9541245 
Log P 6.3668  Molar Refractivity 120.8854 cm3
Polarizability 45.26883 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)
Melting Point
67-72 °C expand Show data source
67-72°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C22H44P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 668435 external link
Packaging
100, 500 mg in glass bottle
2 g 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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