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129648-07-3 molecular structure
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(2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]ethyl}-2,5-dimethylphospholane

ChemBase ID: 135564
Molecular Formular: C14H28P2
Molecular Mass: 258.319642
Monoisotopic Mass: 258.16662416
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@H](P1CCP1[C@@H](CC[C@H]1C)C)C
Canonical SMILES:
C[C@@H]1CC[C@H](P1CCP1[C@H](C)CC[C@H]1C)C
InChI:
InChI=1S/C14H28P2/c1-11-5-6-12(2)15(11)9-10-16-13(3)7-8-14(16)4/h11-14H,5-10H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKey:
IRCDUOCGSIGEAI-AAVRWANBSA-N

Cite this record

CBID:135564 http://www.chembase.cn/molecule-135564.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-dimethylphospholan-1-yl]ethyl}-2,5-dimethylphospholane
IUPAC Traditional name
(2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]ethyl}-2,5-dimethylphospholane
Synonyms
(R,R)-Methyl-BPE
1,2-Bis[(2R,5R)-2,5-dimethyl-1-phospholanyl]ethane
(R,R)-Me-BPE
(+)-1,2-Bis[(2R,5R)-2,5-dimethylphospholano]ethane
(+)-1,2-双[(2R,5R)-2,5-二甲基磷]乙烷
CAS Number
129648-07-3
MDL Number
MFCD01073770
PubChem SID
162229838
24884723
PubChem CID
2734555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2993337  LogD (pH = 7.4) 1.9907631 
Log P 2.8812  Molar Refractivity 84.903 cm3
Polarizability 30.505253 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
64-67 °C/0.06 mmHg expand Show data source
64-67°C/0.06mm expand Show data source
Density
0.940 expand Show data source
0.940 g/mL at 25 °C expand Show data source
Refractive Index
1.5340 expand Show data source
n20/D 1.534 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2845 expand Show data source
UN2845 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
I expand Show data source
Risk Statements
11-17 expand Show data source
17-36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H250-H315-H319-H335 expand Show data source
H250-H413 expand Show data source
GHS Precautionary statements
P210-P222-P305+P351+P338-P405-P422-P501 expand Show data source
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
Purity
97+% expand Show data source
Empirical Formula (Hill Notation)
C14H28P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665231 external link
Packaging
2 g in glass bottle
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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