2-(diphenylphosphanyl)-N-[(1S,2S)-2-[2-(diphenylphosphanyl)naphthalene-1-amido]cyclohexyl]naphthalene-1-carboxamide

• ChemBase编号: 140849
• 分子式: C52H44N2O2P2
• 平均质量: 790.865482
• 单一同位素质量: 790.28780192
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1c(ccc2c1cccc2)P(c1ccccc1)c1ccccc1)N[C@H]1CCCC[C@@H]1NC(=O)c1c(ccc2c1cccc2)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H44N2O2P2/c55-51(49-43-29-15-13-19-37(43)33-35-47(49)57(39-21-5-1-6-22-39)40-23-7-2-8-24-40)53-45-31-17-18-32-46(45)54-52(56)50-44-30-16-14-20-38(44)34-36-48(50)58(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-30,33-36,45-46H,17-18,31-32H2,(H,53,55)(H,54,56)/t45-,46-/m0/s1
• InChIKey: VXFKMKXTPXVEMU-ZYBCLOSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diphenylphosphanyl)-N-[(1S,2S)-2-[2-(diphenylphosphanyl)naphthalene-1-amido]cyclohexyl]naphthalene-1-carboxamide
• IUPAC传统名: 2-(diphenylphosphanyl)-N-[(1S,2S)-2-[2-(diphenylphosphanyl)naphthalene-1-amido]cyclohexyl]naphthalene-1-carboxamide
• 别名: (1S,2S)-(-)-1,2-二氨基环己烷-N,N′-双(2-二苯基膦-1-萘酰基); (S,S)-DACH-萘基 Trost 配体; N,N'-((1S,2S)-Cyclohexane-1,2-diyl)bis(2-(diphenylphosphino)-1-naphthamide); (1S,2S)-(-)-1,2-Diaminocyclohexane-N,N′-bis(2-diphenylphosphino-1-naphthoyl); (S,S)-DACH-naphthyl Trost Ligand

登记号

• CAS号: 205495-66-5
• MDL号: MFCD02684552
• PubChem SID: 162235087
• PubChem CID: 11767928

理论计算性质

• Acid pKa: 15.284512
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 11.094399
• LogD (pH = 7.4): 11.0944
• Log P: 11.0944
• 摩尔折射率: 238.2108 cm^3
• 极化性: 94.93485 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 232-237 °C
• 比旋光度: [α]20/D -66.0°, c = 1 in methanol

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C52H44N2O2P2

详细说明

Sigma Aldrich - 692786

Application
不对称烯丙基烷化反应的配体。1,2,3,4
Trost Ligands for Asymmetric Allylic Alkylation
包装
1 g in glass bottle
250 mg in glass bottle
Legal Information
与 Dr. Reddy′s Laboratories 合作销售，仅用于研究目的。适用美国专利 5739396。