λ1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane cycloocta-1,5-diene trifluoromethanesulfonate

• ChemBase编号: 141322
• 分子式: C31H48F3O3P2RhS
• 平均质量: 722.6242516
• 单一同位素质量: 722.18065332
• SMILES: CC[C@H]1P([C@@H](CC1)CC)c1c(cccc1)P1[C@@H](CC[C@H]1CC)CC.C1C=CCCC=CC1.C(S(=O)(=O)[O-])(F)(F)F.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.FC(S(=O)(=O)[O-])(F)F.CC[C@@H]1CC[C@H](P1c1ccccc1P1[C@H](CC)CC[C@H]1CC)CC.[Rh+]
• InChI: InChI=1S/C22H36P2.C8H12.CHF3O3S.Rh/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h9-12,17-20H,5-8,13-16H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/q;;;+1/p-1/t17-,18-,19-,20-;;;/m1.../s1
• InChIKey: HZLILTNLWVOBFS-QFNVKMGQSA-M

名称和登记号

名称

• IUPAC标准名: λ^1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane cycloocta-1,5-diene trifluoromethanesulfonate
• IUPAC传统名: λ^1-rhodium(1+) ion (2R,5R)-1-{2-[(2R,5R)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane 1,5-cyclooctadiene triflate
• 别名: 1,2-双[(2R,5R)-2,5-二乙基膦烷基]苯(1,5-环辛二烯)三氟甲磺酸铑(I); (R,R)-Et-DUPHOS-Rh; 1,2-Bis[(2R,5R)-2,5-diethylphospholano]benzene(1,5-cyclooctadiene)rhodium(I) trifluoromethanesulfonate

登记号

• CAS号: 136705-77-6
• MDL号: MFCD00269860
• PubChem SID: 162235556
• PubChem CID: 5702639

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.78217
• LogD (pH = 7.4): 6.0301037
• Log P: 6.0478
• 摩尔折射率: 108.7338 cm^3
• 极化性: 43.824978 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C31H48F3O3P2RhS

详细说明

Sigma Aldrich - 698393

包装
50, 250 mg in glass bottle
Legal Information
与 Kanata Chemical Technologies Inc. 联合销售，仅供研究使用。这些化合物由 E.I. du Pont de Nemours and Company 授权制造和销售，此许可不包括利用这些化合物制备在制药领域销售的产品的权利。
Application
DuPhos and BPE Ligands: Highly Efficient Privileged LigandsCatalyst for:
• Stereoselective synthesis of δ-amino acid derivatives via asymmetric hydrogenation of acetylaminopentenoic acid derivatives1
• Stereoselective synthesis of manzacidins A and C via stereoselective hydrogenation2
• Stereoselective synthesis of tetracyclic core of manzamine A via Rh-catalyzed asymmetric hydrogenation, diastereoselective Diels-Alder reaction, Eschenmoser-Tanabe fragmentation, Chang′s amide formation, and Hofmann rearrangement3
• Asymmetric preparation of chiral Cbz-aminodifluorobutyric acid Me ester and its analogs4
• Biphasic catalytic hydrogenations in ionic liquids with addition of water as a second solvent5
• Preparation of cyclobutane-containing amino acids via asymmetric hydrogenations of cyclobutyl enamides6
• Asymmetric preparation of both enantiomers of (dimethoxycoumaryl)alanine as suitable fluorescent peptide labels7