(2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethyl-1λ5-phospholan-1-one

• ChemBase ID: 141059
• Molecular Formular: C18H28OP2
• Molecular Mass: 322.361842
• Monoisotopic Mass: 322.16153878
• SMILES: C[C@@H]1CC[C@H](P1c1ccccc1P1(=O)[C@@H](CC[C@H]1C)C)C
• Canonical SMILES: C[C@@H]1CC[C@H](P1c1ccccc1P1(=O)[C@H](C)CC[C@H]1C)C
• InChI: InChI=1S/C18H28OP2/c1-13-9-10-14(2)20(13)17-7-5-6-8-18(17)21(19)15(3)11-12-16(21)4/h5-8,13-16H,9-12H2,1-4H3/t13-,14-,15-,16-/m1/s1
• InChIKey: ORZVYNTUPREFTI-KLHDSHLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethyl-1λ^5-phospholan-1-one
• IUPAC Traditional name: (2R,5R)-1-{2-[(2R,5R)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethyl-1λ^5-phospholan-1-one
• Synonyms: (R,R)-Methyl-BozPhos; (2R,5R)-1-(2-[(2R,5R)-2,5-Dimethylphospholan-1-yl]phenyl)-2,5-dimethylphospholane 1-oxide; R,R-Me-BozPhos; (2R,5R)-1-{2-[(2R,5R)-2,5-Dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane 1-oxide; 1,2-Bis[(2R,5R)-2,5-dimethylphospholano]benzene monooxide; (2R,5R)-1-{2-[(2R,5R)-2,5-二甲基磷-1-基]苯基}-2,5-二甲基磷烷 1-氧化物; 1,2-双[(2R,5R)-2,5-二甲基磷]一氧化苯

Database IDs

• CAS Number: 638132-66-8
• MDL Number: MFCD09750450
• PubChem SID: 162235294; 24885440
• PubChem CID: 11209472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.673226
• LogD (pH = 7.4): 3.6773467
• Log P: 3.6774
• Molar Refractivity: 92.2347 cm^3
• Polarizability: 36.949646 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-122 °C; 116-122°C
• Optical Rotation: [α]22/D -171°, c = 1 in chloroform; -171 (c=1 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 97+%
• Empirical Formula (Hill Notation): C18H28OP2

DETAILS

Sigma Aldrich - 678635

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