2,6-bis({[(2R)-2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl})-4-methylphenol

• ChemBase编号: 140734
• 分子式: C43H46N2O3
• 平均质量: 638.83694
• 单一同位素质量: 638.35084334
• SMILES: Cc1cc(c(c(c1)CN1CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O)O)CN1CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: Cc1cc(CN2CCC[C@@H]2C(c2ccccc2)(c2ccccc2)O)c(c(c1)CN1CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O)O
• InChI: InChI=1S/C43H46N2O3/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-/m1/s1
• InChIKey: NEOVWBNAXIBNRT-XRSDMRJBSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-bis({[(2R)-2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl})-4-methylphenol
• IUPAC传统名: 2,6-bis({[(2R)-2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl})-4-methylphenol
• 别名: (R,R)-2,6-双((2-(羟基二苯甲基)吡咯烷-1-基)甲基)-4-甲基苯酚; (R,R)-(-)-2,6-双[2-(羟基二苯甲基)-1-吡咯烷基-甲基]-4-甲基苯酚; Trost (R,R)-Bis-ProPhenol Ligand; (R,R)-2,6-Bis((2-(hydroxydiphenylmethyl)pyrrolidin-1-yl)methyl)-4-methylphenol; (R,R)-(-)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol

登记号

• MDL号: MFCD08276885
• PubChem SID: 24884928; 162234974
• PubChem CID: 11296650

理论计算性质

• Acid pKa: 7.4945493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5668249
• LogD (pH = 7.4): 3.5263677
• Log P: 6.5067267
• 摩尔折射率: 195.1445 cm^3
• 极化性: 76.076 Å^3
• 极化表面积: 67.17 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: 93-102 °C
• 比旋光度: [α]/D -50°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 21/22-36/38-40
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302 + H312-H315-H319-H351
• GHS警示性声明: P280-P305 + P351 + P338

产品相关信息

• 纯度: 95%
• 杂质: ≤6% dichloromethane and/or diethylether
• Empirical Formula (Hill Notation): C43H46N2O3

详细说明

Sigma Aldrich - 667625

Application
用于不对称羟醛、Henry 和 Mannich 型反应的有效催化剂。1
包装
1, 5 g in glass bottle