1-methyl-4-(propan-2-yl)benzene; N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzene-1-sulfonamide

• ChemBase编号: 142412
• 分子式: C31H35ClN2O2RuS
• 平均质量: 636.2098
• 单一同位素质量: 636.11512605
• SMILES: Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)N([C@H](c1ccccc1)[C@@H](c1ccccc1)N)[Ru]Cl
• Canonical SMILES: Cc1ccc(cc1)C(C)C.Cl[Ru]N(S(=O)(=O)c1ccc(cc1)C)[C@@H]([C@@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C21H21N2O2S.C10H14.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,20-21H,22H2,1H3;4-8H,1-3H3;1H;/q-1;;;+2/p-1/t20-,21-;;;/m1.../s1
• InChIKey: AZFNGPAYDKGCRB-AGEKDOICSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(propan-2-yl)benzene; N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[(1R,2R)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-4-methylbenzenesulfonamide; cymene
• 别名: [N-[(1R,2R)-2-(氨基-κN)-1,2-二苯基乙基]-4-甲基苯磺酰胺合-κN]氯[(1,2,3,4,5,6-η)-1-甲基-4-(1-甲基乙基)苯]-钌; RuCl(p-异丙基甲苯)[(R,R)-Ts-DPEN]; [N-[(1R,2R)-2-(Amino-κN)-1,2-diphenylethyl]-4-methylbenzenesulfonamidato-κN]chloro[(1,2,3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene]-ruthenium; RuCl(p-cymene)[(R,R)-Ts-DPEN]

登记号

• CAS号: 192139-92-7
• MDL号: MFCD10567385
• PubChem SID: 162236642
• PubChem CID: 11262183

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.26269
• LogD (pH = 7.4): 3.9539256
• Log P: 5.2578
• 摩尔折射率: 110.0055 cm^3
• 极化性: 47.822376 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 215 °C
• 比旋光度: [α]20/D -116°, c = 0.1 in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C31H35ClN2O2RuS

详细说明

Sigma Aldrich - 703907

包装
100, 500 mg in glass bottle
Legal Information
与 Takasago 合作销售，仅用于研究目的。WO9720789
Application
Takasago Ligands and Complexes for Asymmetric Reactions
Phosphine cationic ruthenium catalysts used for enantioselective hydrogenation of:
• Quinolines
• N-Alkyl ketimines
• Antitumor and antiproliferative derivatives of natural products isolated from bacteria
• Hydroxy arylaldehydes via Rap-Stoermer-enantioselective transfer hydrogenationCatalyst with improved performance modified via microenvironment engineering of nanocages