(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 136735-95-0
• MDL Number: MFCD00142322
• Beilstein Number: 4810602
• PubChem SID: 162228784; 24884725; 24848833
• PubChem CID: 2734553

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9944432
• LogD (pH = 7.4): 4.1683583
• Log P: 4.1734
• Molar Refractivity: 90.6378 cm^3
• Polarizability: 36.440712 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-76°C; 67-76 °C

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~90% (GC); 97+%
• Grade: technical
• Empirical Formula (Hill Notation): C18H28P2

DETAILS

Sigma Aldrich - 665266

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

Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands