CAS: 945667-22-1; (1S,3S,5S)-2-((2S)-2-Amino-2-(3-Hydroxyadamantan-1-yl)Acetyl)-2-Azabicyclo[3.1.0]Hexane-3-Carbonitrile Monohydrate

• 英文名称(1S,3S,5S)-2-((2S)-2-Amino-2-(3-Hydroxyadamantan-1-yl)Acetyl)-2-Azabicyclo[3.1.0]Hexane-3-Carbonitrile Monohydrate
• 中文名称沙格列汀单水化合物
• IUPAC名称(1S,3S,5S)-2-((2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile hydrate
• 其它别名(1S,3S,5S)-2-[(2S)-2-Amino-2-(3-Hydroxytricyclo[3.3.1.13,7]Dec-1-yl)Acetyl]-2-Azabicyclo[3.1.0]Hexane-3-Carbonitrile Hydrate(1:1); Qternmet Component Saxagliptin; Saxagliptin [usan]; Saxagliptin Hydrate; Saxagliptin Monohydrate [
• CAS编号945667-22-1
• MFCD编号:MFCD26131254
• EINECS号:641-082-3
• FDA UNII编号:9GB927LAJW
• 分子式:C18H27N3O3
• 分子量:333.43
• 产品CID: 1997180
• 同类组份化合物CAS945667-22-1 (hydrate)709031-78-7 (HCl)361442-04-8 (free base)1073057-20-1 (HCl hydrate)1073057-33-6 (benzoate hydrate)
• 产品分类生物化工 → 生化试剂 → 激动剂抑制剂

• 相似结构搜索
• InChIKey: AFNTWHMDBNQQPX-RIKNOMPASA-N
• AFNTWHMDBNQQPX-PMEPUXBANA-N…
• 计算化学: 氢键受体数5.0氢键供体数3.0可旋转键数2.0

物理性质

• 熔点106-108°C
• 沸点548.7±35.0 °C at 760 mmHg
• 闪点285.6±25.9 °C
• 密度1.4±0.1 g/cm3
• PSA:99.58
• LogP:1.73188
• 溶解性DMSO (Slightly), Methanol (Sparingly)
• 外观形态白色至类白色固体
• 储存条件-20°C 冷藏
• 产品应用该化合物用于发展2型糖尿病的治疗.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08;
  注释: Health hazard
• 危险类别生殖毒性 类别2
  特定目标器官毒性-重复接触 类别1
  皮肤致敏 类别1A
  PMT
  vPvM
  呼吸道致敏 类别1A
  呼吸道致敏 类别1
  皮肤致敏 类别1
• 警示词Danger(危险)
• 危险描述H361fd |怀疑会影响生育能力. 怀疑对胎儿造成损害.
  H372 |长期或反复接触损害器官.
  H317 |可能引起皮肤过敏反应.
  EUH450 |Can cause long-lasting and diffuse contamination of water resources
  EUH451 |可能导致水资源长期而广泛的污染
  H361 |怀疑对生育能力或胎儿造成损害.
  H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
• 防范说明P261-P305+P351+P338
• 危险品标志Xi
• 安全声明H303+H313+H333

欧盟法规

合成工艺路线路线简述

• 1408335-73-8 = 945667-22-1
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Acetonitrile; 4 H,20 - 25 °C1.2 Reagents: Water Solvents: Hexane,Ethyl Acetate; 0 - 5 °C
  标题:Process For The Preparation Of Saxagliptin By Palladium-Catalyzed Hydrogenolysis Of Cbz-Protected Saxagliptin
  参考文献:India]
  
  709031-43-6 = 945667-22-1
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Isopropanol; 60 °C; 2 H,Ph 2.5,60 °C; 60 °C -> Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; Ph 10
  标题:Preparation Of Saxagliptin For Diabetes Mellitus
  参考文献:China]
  
  709031-43-6 = 945667-22-1
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Isopropanol,Water; Rt -> 65 °C; 30 Min,65 °C; 90 Min,65 °C; 65 °C -> 25 °C1.2 Reagents: Potassium Carbonate,Sodium Hydroxide Solvents: Dichloromethane,Water; Ph 9
  标题:Preparation Of Saxagliptin,A Novel Dpp-Iv Inhibitor
  作者:Savage,Scott A.; Jones,Gregory S.; Kolotuchin,Sergei; Ramrattan,Shelly Ann; Vu,Truc; Et Al
  参考文献:Organic Process Research & Development 日期:2009 卷标:13(6) 页码:1169-1176]
  
  709031-43-6 = 945667-22-1
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Isopropanol,Water; 65 °C; 3 H,65 °C; 65 °C -> Rt1.2 Reagents: Sodium Hydroxide Solvents: Dichloromethane,Water; Rt -> 10 °C; Neutralized,10 °C1.3 Reagents: Potassium Carbonate Solvents: Water; 15 Min,Ph 10,10 °C1.4 Reagents: Water Solvents: Ethanol; 24 °C; 5 H,24 °C
  标题:Method For Preparing 3-Hydroxyadamant-1-Yl Methyl Ketone From Adamantane-1-Carboxylic Acid,And Method For Synthesis Of Saxagliptin From 3-Hydroxyadamant-1-Yl Methyl Ketone
  参考文献:China]
  
  709031-43-6 = 945667-22-1
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Dichloromethane,Water; 4 H,25 - 30 °C1.2 Reagents: Potassium Carbonate Solvents: Water; Ph 9 - 10,25 - 30 °C
  标题:Process For The Preparation Of (1S,3S,5S)-2-[(2S)-Amino(3-Hydroxytricyclo[3.3.1.13,7]Dec-1-Yl)Acetyl]-2-Azabicyclo[3.1.0]Hexane-3-Carbonitrile From 1-Adamantaneacetic Acid
  参考文献:World Intellectual Property Organization]
  
  361442-04-8 = 945667-22-1
  反应条件:1.1 Solvents: Water; 3 H,25 - 30 °C
  标题:Preparation Of Saxagliptin And Hydrates
  参考文献:India]
  
  1194836-75-3 = 945667-22-1
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Isopropanol,Water; Rt -> 65 °C; 1.5 H,65 °C1.2 Reagents: Potassium Carbonate Solvents: Dichloromethane,Water; Ph 9 - 10
  标题:Process For Preparation Of Saxagliptin
  参考文献:China

海关参考信息

• 2905122000-异丙醇
  2905143000-叔丁醇
  2912110000-甲醛
  2912120000-乙醛
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管