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161583-25-1 molecular structure
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bis[2-(diphenylphosphanyl)ethyl][(1R)-1-phenylethyl]amine

ChemBase ID: 152547
Molecular Formular: C36H37NP2
Molecular Mass: 545.633202
Monoisotopic Mass: 545.24012345
SMILES and InChIs

SMILES:
C[C@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1
Canonical SMILES:
C[C@H](c1ccccc1)N(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C36H37NP2/c1-31(32-17-7-2-8-18-32)37(27-29-38(33-19-9-3-10-20-33)34-21-11-4-12-22-34)28-30-39(35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,31H,27-30H2,1H3/t31-/m1/s1
InChIKey:
ZVNAHLJBPYKGBV-WJOKGBTCSA-N

Cite this record

CBID:152547 http://www.chembase.cn/molecule-152547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[2-(diphenylphosphanyl)ethyl][(1R)-1-phenylethyl]amine
IUPAC Traditional name
bis[2-(diphenylphosphanyl)ethyl][(1R)-1-phenylethyl]amine
Synonyms
(R)-(+)-N,N-Bis(2-diphenylphosphinoethyl)-α-methylbenzylamine
(R)-(+)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
(R)-(+)-N,N-双(2-二苯基膦乙基)-α-甲基苄胺
(R)-(+)-N,N-双(2-二苯基膦乙基)-1-苯乙胺
CAS Number
161583-25-1
MDL Number
MFCD00233839
PubChem SID
24848897
162246692
PubChem CID
10887135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
14826 external link Add to cart Please log in.
Data Source Data ID
PubChem 10887135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1755357  LogD (pH = 7.4) 5.7575994 
Log P 8.9816  Molar Refractivity 168.8833 cm3
Polarizability 66.90788 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +4.5±0.7°, c = 1% in acetone expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3259 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3259 8/PG 3 expand Show data source
Purity
≥98.0% (CHN) expand Show data source
Empirical Formula (Hill Notation)
C36H37NP2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14826 external link
Other Notes
Diphosphine ligand for iridium-cat. reduction of unsaturated ketones to allylalcohols1
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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