(2S,5R)-2-(propan-2-yl)-1-{2-[(2S,5R)-2-(propan-2-yl)-5-propylphospholan-1-yl]phenyl}-5-propylphospholane

• ChemBase ID: 301408
• Molecular Formular: C26H44P2
• Molecular Mass: 418.575082
• Monoisotopic Mass: 418.29182467
• SMILES: CCC[C@@H]1CC[C@H](P1c1ccccc1P1[C@@H](CC[C@H]1C(C)C)CCC)C(C)C
• Canonical SMILES: CCC[C@@H]1CC[C@H](P1c1ccccc1P1[C@H](CCC)CC[C@H]1C(C)C)C(C)C
• InChI: InChI=1S/C26H44P2/c1-7-11-21-15-17-23(19(3)4)27(21)25-13-9-10-14-26(25)28-22(12-8-2)16-18-24(28)20(5)6/h9-10,13-14,19-24H,7-8,11-12,15-18H2,1-6H3/t21-,22-,23+,24+,27?,28?/m1/s1
• InChIKey: BDVJJZBDWNGUOA-KANLLPGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-2-(propan-2-yl)-1-{2-[(2S,5R)-2-(propan-2-yl)-5-propylphospholan-1-yl]phenyl}-5-propylphospholane
• IUPAC Traditional name: (2S,5R)-2-isopropyl-1-{2-[(2S,5R)-2-isopropyl-5-propylphospholan-1-yl]phenyl}-5-propylphospholane
• Synonyms: (S,S)-Isopropyl-DuPhos; 1,2-Bis[(2S,5S)-2,5-diisopropyl-1-phospholanyl]benzene

Database IDs

• CAS Number: 147253-69-8
• MDL Number: MFCD02684550

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.3515434
• LogD (pH = 7.4): 7.6105633
• Log P: 7.646
• Molar Refractivity: 126.879 cm^3
• Polarizability: 51.210342 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 26-43°C
• Optical Rotation: -103 (c=1 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97+%