(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 136779-27-6
• PubChem SID: 24884984; 162235465
• PubChem CID: 15700985

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3652983
• LogD (pH = 7.4): 3.6291444
• Log P: 4.7556
• Molar Refractivity: 102.999 cm^3
• Polarizability: 37.885868 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106 °C/0.05 mmHg
• Refractive Index: n20/D 1.5243

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17
• Safety Statements: 6
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H250
• GHS Precautionary statements: P222-P231-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2845 4.2/PG 1

Product Information

• Empirical Formula (Hill Notation): C18H36P2

DETAILS

Sigma Aldrich - 668451

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