2,4-di-tert-butyl-6-{N-[(1R,2R)-2-{[(3,5-di-tert-butyl-2-hydroxyphenyl)methylidene]amino}cyclohexyl]carboximidoyl}phenol

• ChemBase编号: 147709
• 分子式: C36H54N2O2
• 平均质量: 546.82616
• 单一同位素质量: 546.41852898
• SMILES: CC(c1cc(c(c(c1)/C=N/[C@H]1[C@@H](CCCC1)/N=C/c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)O)C(C)(C)C)(C)C
• Canonical SMILES: Oc1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H54N2O2/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12/h17-22,29-30,39-40H,13-16H2,1-12H3/t29-,30-/m1/s1
• InChIKey: FYNXDGNCEBQLGC-LOYHVIPDSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-di-tert-butyl-6-{N-[(1R,2R)-2-{[(3,5-di-tert-butyl-2-hydroxyphenyl)methylidene]amino}cyclohexyl]carboximidoyl}phenol
• IUPAC传统名: 2,4-di-tert-butyl-6-{N-[(1R,2R)-2-{[(3,5-di-tert-butyl-2-hydroxyphenyl)methylidene]amino}cyclohexyl]carboximidoyl}phenol
• 别名: (R,R)-Jacobsen 配体; (R,R)-(-)-N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-环己二胺; (R,R)-Jacobsen’s ligand; (R,R)-(-)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine

登记号

• CAS号: 135616-40-9
• MDL号: MFCD00191800
• Beilstein号: 5464823
• PubChem SID: 162241894; 24865244
• PubChem CID: 5702535

理论计算性质

• Acid pKa: 9.452425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 9.923665
• LogD (pH = 7.4): 10.634766
• Log P: 10.66021
• 摩尔折射率: 171.9314 cm^3
• 极化性: 65.7757 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 205-207 °C(lit.)
• 比旋光度: [α]20/D -315±15°, c = 1 in methylene chloride

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

• 纯度: 98%
• 线性分子式: [[(CH3)3C]2C6H2-2-(OH)CH=N]2C6H10

详细说明

Sigma Aldrich - 404411

Biochem/physiol Actions
Lipases catalyze the hydrolysis of triacylglycerols into glycerol and free fatty acids.
α-amylase catalyzes the hydrolysis of internal α-1,4-O-glycosidic bonds in starches to release α-anomeric sugars.2
包装
1, 5 g in glass bottle
Legal Information
经 Shasun Chemicals and Drugs Limited 授权，使用 Jacobsen HKR 技术制造。
Application
Amylases from Aspergillus oryzae are used to prevent staling in the baking industry, clarify haze from fruit juices and alcoholic beverages, and produce glucose and maltose syrup products.1
Versatile ligand for asymmetric catalysis. Ligand used for preparing Jacobsen′s catalyst suitable for enantioselective epoxidation of olefins lacking functional groups.Lipases are used industrially for the resolution of chiral compounds and the transesterification production of biodiesel.