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136735-95-0 molecular structure
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(2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane

ChemBase ID: 134508
Molecular Formular: C18H28P2
Molecular Mass: 306.362442
Monoisotopic Mass: 306.16662416
SMILES and InChIs

SMILES:
C[C@H]1CC[C@@H](P1c1ccccc1P1[C@H](CC[C@@H]1C)C)C
Canonical SMILES:
C[C@H]1CC[C@@H](P1c1ccccc1P1[C@@H](C)CC[C@@H]1C)C
InChI:
InChI=1S/C18H28P2/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4/h5-8,13-16H,9-12H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKey:
AJNZWRKTWQLAJK-VGWMRTNUSA-N

Cite this record

CBID:134508 http://www.chembase.cn/molecule-134508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane
IUPAC Traditional name
(2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane
Synonyms
1,2-Bis[(2S,5S)-2,5-dimethyl-1-phospholanyl]benzene
(S,S)-Me-DUPHOS
(2S,2′S,5S,5′S)-2,2′,5,5′-Tetramethyl-1,1′-(o-phenylene)diphospholane
(S,S)-Methyl-DUPHOS
(+)-1,2-Bis[(2S,5S)-2,5-dimethylphospholano]benzene
(2S,2′S,5S,5′S)-2,2′,5,5′-四甲基-1,1′-(邻亚苯基)二磷烷
(S,S)-甲基-DUPHOS
(+)-1,2-双[(2S,5S)-2,5-二甲基磷]苯
CAS Number
136735-95-0
MDL Number
MFCD00142322
Beilstein Number
4810602
PubChem SID
162228784
24884725
24848833
PubChem CID
2734553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9944432  LogD (pH = 7.4) 4.1683583 
Log P 4.1734  Molar Refractivity 90.6378 cm3
Polarizability 36.440712 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-76°C expand Show data source
67-76 °C expand Show data source
Storage Warning
Air Sensitive 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~90% (GC) expand Show data source
97+% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C18H28P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665266 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
Sigma Aldrich - 14787 external link
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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