CAS: 936623-90-4; Lcz696

• 英文名称Lcz696
• IUPAC名称sodium (S)-5-(4'-((N-(1-carboxylato-2-methylpropyl)pentanamido)methyl)-[1,1'-biphenyl]-2-yl)tetrazol-1-ide, sodium 4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoate, hydrate [2:2:5]
• CAS编号936623-90-4
• MFCD编号:MFCD29477717
• EINECS号:810-144-3
• FDA UNII编号:WB8FT61183
• 分子式:C48H58N6O8
• 分子量:847.03
• 产品CID: 1976452
• 同类组份化合物CAS1369773-39-6 (hemi-calcium)149709-62-6 (free acid)149690-05-1 (sodium)936623-90-4 (Valsarta + sacubitril)936623-90-4137862-53-4

• 相似结构搜索
• InChIKey: DPNDKIIKUSKTND-CAWNUZPDSA-N
• XTKIDERFOUYBDE-NOFROVMTNA-N…
• 计算化学: 氢键受体数33.0氢键供体数7.0可旋转键数47.0

物理性质

• PSA:207.53
• LogP:5.9834
• 溶解性≥45.05 mg/mL In DMSO; ≥11.28 mg/mL In H2O; ≥28.5 mg/mL In Etoh
• 外观形态白色至淡黄色固体
• 储存条件储存在 -20°C
• 产品应用该化合物是抗ARNI抑制剂和治疗心脏衰竭的检测药物.化学上,LC696是一种1:1摩尔比方的VALSARTAN 和 SUBITRAL的混合物.截至2014年,它正在由诺华公司开发.LCCZ 696 是以一对一摩尔的混合凝固的VALZARTAN和SAUBITERIL .根据SCI-FINDER数据库, LCZ1696 具有一种配方(VALSTARTAN (SUBITRIL) (3SODIUM) (5/2水合) ,或(2VALSARTAN (2SUBITERRIL)(2SUDIBITRE) (6 SODIUM (5) 水合物) 的混合物,其结果为C96H120N12NA6O21.分子重量:1915.99.然而,根据维基底亚,一个LC Z696复合体由6 VALSATTAN ANION,6 SUBTICRIION ANION, 18 NACIATIONCATION CATIONS, 和15个水分子分子分子230,结果形成分子分子公式C2H330.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS07;
  注释: Health hazard & Exclamation mark
• 危险类别生殖毒性 类别2
  严重眼刺激 类别2
  皮肤致敏 类别1B
• 警示词Warning(警告)
• 危险描述H361d |怀疑对胎儿造成损害.
  H319 |造成严重眼刺激.
  H317 |可能引起皮肤过敏反应.
• 防范说明P261-P305+P351+P338
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

上下游产品

合成工艺路线路线简述

• 137862-53-4 + 1369773-39-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Isopropyl Acetate,Water; Rt; 4 H,50 °C1.2 Reagents: Carbon Solvents: Acetone; 5 H,Rt1.3 Reagents: Sodium Hydroxide Solvents: Water; Rt; 1 H,45 °C; 45 °C -> Rt; 2 H,Rt
  标题:Preparation Of Sacubitril Valsartan Sodium
  参考文献:China]
  
  137862-53-4 + 149709-62-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Acetone,Water; 1 H,25 - 35 °C
  标题:Preparation Of Solid State Forms Of Trisodium Salt Of Valsartan/sacubitril Complex And Sacubitril Sodium
  参考文献:World Intellectual Property Organization]
  
  42882-31-5 + 137862-53-4 + 149709-62-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Solvents: Acetone; 10 Min,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; 10 - 20 °C; 1 H,10 - 20 °C
  标题:Preparation Of Sacubitril And Salt Thereof And Novel Compounds Used In The Process
  参考文献:World Intellectual Property Organization]
  
  391230-93-6 + 149690-05-1 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Solvents: Acetone,Water; 10 Min,Rt; 30 Min,Rt -> 80 °C
  标题:Novel Crystal Forms Of Entresto: A Supramolecular Complex Of Trisodium Sacubitril/valsartan Hemi-Pentahydrate
  作者:Shaikh,Tabrez R.; George,Christy P.; Bhukya,Priyanka; Shelke,Nikita; Pawar,Komal; Et Al
  参考文献:Crystengcomm 日期:2022 卷标:24(42) 页码:7387-7393]
  
  137862-53-4 + 1369773-39-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Acetone,Isopropyl Acetate,Heptane,Water; Rt -> 45 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; < 45 °C
  标题:A Method For Preparation Of Lcz696
  参考文献:China]
  
  137862-53-4 + 1369773-39-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Acetone,Isopropyl Acetate,Heptane,Water; Rt -> 45 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; < 45 °C
  标题:A Method For Preparation Of Lcz696
  参考文献:China]
  
  137862-53-4 + 1369773-39-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Isopropyl Acetate,Water; Rt; 4 H,50 °C1.2 Reagents: Carbon Solvents: Acetone; 5 H,Rt1.3 Reagents: Sodium Hydroxide Solvents: Water; Rt; 1 H,45 °C; 45 °C -> Rt; 2 H,Rt
  标题:Preparation Of Sacubitril Valsartan Sodium
  参考文献:China]
  
  391230-93-6 + 108-30-5 + 149690-12-0 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: Isopropyl Acetate; 4 - 6 H,Rt1.2 Reagents: Water1.3 Solvents: Water; 2 - 3 H,Rt
  标题:Preparation Of Sacubitril Valsartan Sodium Salt
  参考文献:China]
  
  391230-93-6 + 108-30-5 + 149690-12-0 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: Isopropyl Acetate; 4 - 6 H,Rt1.2 Reagents: Water1.3 Solvents: Water; 2 - 3 H,Rt
  标题:Preparation Of Sacubitril Valsartan Sodium Salt
  参考文献:China]
  
  137862-53-4 + 149709-62-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Acetone,Water; 1 H,25 - 35 °C
  标题:Preparation Of Solid State Forms Of Trisodium Salt Of Valsartan/sacubitril Complex And Sacubitril Sodium
  参考文献:World Intellectual Property Organization]
  
  137862-53-4 + 149709-62-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Solvents: Acetone; 10 Min,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; 0 - 10 °C; 1 H,0 - 10 °C
  标题:Novel Crystalline Form Of Trisodium Sacubitril-Valsartan Hemipentahydrate
  参考文献:India]
  
  137862-53-4 + 149709-62-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Solvents: Acetone; 10 Min,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; 0 - 10 °C; 1 H,0 - 10 °C
  标题:Novel Crystalline Form Of Trisodium Sacubitril-Valsartan Hemipentahydrate
  参考文献:India]
  
  42882-31-5 + 137862-53-4 + 149709-62-6 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Solvents: Acetone; 10 Min,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; 10 - 20 °C; 1 H,10 - 20 °C
  标题:Preparation Of Sacubitril And Salt Thereof And Novel Compounds Used In The Process
  参考文献:World Intellectual Property Organization]
  
  391230-93-6 + 149690-05-1 = 936623-90-4 + 137862-53-4 + 149709-62-6
  反应条件:1.1 Solvents: Acetone,Water; 10 Min,Rt; 30 Min,Rt -> 80 °C
  标题:Novel Crystal Forms Of Entresto: A Supramolecular Complex Of Trisodium Sacubitril/valsartan Hemi-Pentahydrate
  作者:Shaikh,Tabrez R.; George,Christy P.; Bhukya,Priyanka; Shelke,Nikita; Pawar,Komal; Et Al
  参考文献:Crystengcomm 日期:2022 卷标:24(42) 页码:7387-7393

海关参考信息

• 2902600000-乙苯
  2905121000-正丙醇
  2909110000-乙醚
  2912110000-甲醛
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