(2S)-2-tert-butyl-3-methylimidazolidin-4-one trifluoroacetic acid hexakis(3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate)

• ChemBase编号: 146303
• 分子式: C88H131F3N8O27
• 平均质量: 1790.0143496
• 单一同位素质量: 1788.90757563
• SMILES: CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C.CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C.CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C.CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C.CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C.CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C.CC(C)(C)[C@H]1NCC(=O)N1C.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CN1C(=O)CN[C@@H]1C(C)(C)C.CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C.CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C.CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C.CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C.CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C.CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C
• InChI: InChI=1S/6C13H19NO4.C8H16N2O.C2HF3O2/c6*1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3;1-8(2,3)7-9-5-6(11)10(7)4;3-2(4,5)1(6)7/h6*14H,5-7H2,1-4H3;7,9H,5H2,1-4H3;(H,6,7)/t;;;;;;7-;/m......0./s1
• InChIKey: NWCRTIKSGFXFGW-KDCVMDMUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-tert-butyl-3-methylimidazolidin-4-one trifluoroacetic acid hexakis(3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate)
• IUPAC传统名: (2S)-2-tert-butyl-3-methylimidazolidin-4-one; hexakis(etidin); trifluoroacetic acid
• 别名: MacMillan 催化剂 - Hantzsch 酯组合物; MacMillan catalyst - Hantzsch Ester combination; (S)-Mac-H

登记号

• MDL号: MFCD09750462
• PubChem SID: 162240501
• PubChem CID: 71311210

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09588969
• LogD (pH = 7.4): 1.1125486
• Log P: 1.1683029
• 摩尔折射率: 69.6936 cm^3
• 极化性: 26.160912 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 38
• 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
• 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

• 线性分子式: (C13H19NO4)6 (C8H16N2O · CF3CO2H)1

详细说明

Sigma Aldrich - 683558

Application
手性咪唑烷酮与 Hantzsch 乙酯的混合物；形式上将氢不对称转移到烯醛形成手性醛。1
包装
1 g in glass bottle
Legal Information
适用美国专利 6,369,243 和相关专利。仅供研究使用。