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136779-27-6 molecular structure
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(2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]ethyl}-2,5-diethylphospholane

ChemBase ID: 141230
Molecular Formular: C18H36P2
Molecular Mass: 314.425962
Monoisotopic Mass: 314.22922441
SMILES and InChIs

SMILES:
CC[C@H]1CC[C@@H](P1CCP1[C@H](CC[C@@H]1CC)CC)CC
Canonical SMILES:
CC[C@H]1CC[C@@H](P1CCP1[C@@H](CC)CC[C@@H]1CC)CC
InChI:
InChI=1S/C18H36P2/c1-5-15-9-10-16(6-2)19(15)13-14-20-17(7-3)11-12-18(20)8-4/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18-/m0/s1
InChIKey:
QOLRLVPABLMMKI-XSLAGTTESA-N

Cite this record

CBID:141230 http://www.chembase.cn/molecule-141230.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-diethylphospholan-1-yl]ethyl}-2,5-diethylphospholane
IUPAC Traditional name
(2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]ethyl}-2,5-diethylphospholane
Synonyms
(S,S)-Et-BPE
(-)-1,2-Bis[(2S,5S)-2,5-diethylphospholano]ethane
(-)-1,2-双[(2S,5S)-2,5-二乙基膦烷基]乙烷
CAS Number
136779-27-6
PubChem SID
162235465
24884984
PubChem CID
15700985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
668451 external link Add to cart Please log in.
Data Source Data ID
PubChem 15700985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3652983  LogD (pH = 7.4) 3.6291444 
Log P 4.7556  Molar Refractivity 102.999 cm3
Polarizability 37.885868 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)
Boiling Point
104-106 °C/0.05 mmHg expand Show data source
Refractive Index
n20/D 1.5243 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
2845 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.2 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
17 expand Show data source
Safety Statements
6 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H250 expand Show data source
GHS Precautionary statements
P222-P231-P422 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2845 4.2/PG 1 expand Show data source
Empirical Formula (Hill Notation)
C18H36P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 668451 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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