CAS: 78879-20-6; Boc-Tic-Oh

• 英文名称Boc-Tic-Oh
• 中文名称Boc-L-1,2,3,4-四氢异喹啉-3-羧酸
• IUPAC名称(S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• 其它别名(S)-N-Boc-1,2,3,4-四氢异喹啉-3-羧酸; N-Boc-L-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid
• CAS编号78879-20-6
• MFCD编号:MFCD00143845
• EINECS号:833-552-3
• 分子式:C15H19NO4
• 分子量:277.32
• 产品CID: 1782896
• 产品分类有机原料→分子砌块→芳杂环类化合物→四氢异喹啉类化合物

• 相似结构搜索
• InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-M
• InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数1.0

相似化合物

物理性质

• 熔点59-63°C
• 沸点266.6°C at 760 mmHg
• 闪点218.5±28.7 °C
• 密度1.2±0.1 g/cm3
• pKa:3.88±0.20(预测)
• PSA:66.84
• LogP:2.433
• 折射率1.556
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性Soluble In Methanol
• 敏感性常温常压下稳定。
• 外观形态白色至类白色固体
• 储存条件密封干燥,2-8°C

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  特定目标器官毒性 - 单次接触 类别3
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H335 |可能引起呼吸道刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明22-24/25
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 24424-99-5 + 74163-81-8 = 78879-20-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: 1,4-Dioxane,Water; 12 H,Rt
  标题:Synthesis And Pharmacological Evaluation Of Tic-Hydantoin Derivatives As Selective σ1 Ligands. Part 1
  作者:Charton,Julie; Gassiot,Amaury Cazenave; Girault-Mizzi,Sophie; Debreu-Fontaine,Marie-Ange; Melnyk,Patricia; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2005 卷标:15(21) 页码:4833-4837]
  
  24424-99-5 + 74163-81-8 = 78879-20-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: 1,4-Dioxane,Water; 12 H,Rt
  标题:Synthesis And Pharmacological Evaluation Of Tic-Hydantoin Derivatives As Selective σ1 Ligands. Part 2
  作者:Gassiot,Amaury Cazenave; Charton,Julie; Girault-Mizzi,Sophie; Gilleron,Pauline; Debreu-Fontaine,Marie-Ange; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2005 卷标:15(21) 页码:4828-4832]
  
  24424-99-5 + 74163-81-8 = 78879-20-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: 1,4-Dioxane,Water; Overnight,Rt1.2 Reagents: Potassium Bisulfate Solvents: Water; Ph 2 - 4,Rt
  标题:Organocatalytic Asymmetric Cascade Reaction Of 2-Hydroxyphenyl-Substituted Enones And Isocyanates To Construct 1,3-Benzoxazin-2-Ones
  作者:Guo,Songsong; Liu,Xiaohua; Shen,Bin; Lin,Lili; Feng,Xiaoming
  参考文献:Organic Letters 日期:2016 卷标:18(19) 页码:5070-5073]
  
  24424-99-5 + 74163-81-8 = 78879-20-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: 1,4-Dioxane,Water; 12 H,Rt
  标题:Optimized Synthesis Of Tetrahydroisoquinoline-Hydantoins
  作者:Charton,Julie; Gassiot,Amaury Cazenave; Melnyk,Patricia; Girault-Mizzi,Sophie; Sergheraert,Christian
  参考文献:Tetrahedron Letters 日期:2004 卷标:45(38) 页码:7081-7085]
  
  24424-99-5 + 74163-81-8 = 78879-20-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: 1,4-Dioxane,Water
  标题:Convenient Synthesis Of Tetrahydroisoquinoline-Hydantoins
  作者:Charton,J.; Delarue,S.; Vendeville,S.; Debreu-Fontaine,M.-A.; Girault-Mizzi,S.; Et Al
  参考文献:Tetrahedron Letters 日期:2001 卷标:42(43) 页码:7559-7561]
  
  24424-99-5 + 74163-81-8 = 78879-20-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Tetrahydrofuran; 24 H,Rt
  标题:Iqca-Tass: A Nano-Scaled P-Selectin Inhibitor Capable Of Targeting Thrombus And Releasing Iqca/targd(S)S In Vivo
  作者:Wu,Jianhui; Zhu,Haimei; Zhao,Ming; Wang,Yuji; Yang,Guodong; Et Al
  参考文献:Journal Of Materials Chemistry B: Materials For Biology And Medicine 日期:2017 卷标:5(5) 页码:917-927

海关参考信息

• 2902600000-乙苯
  2905122000-异丙醇
  2905143000-叔丁醇
  2912110000-甲醛
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