CAS: 93413-62-8; O-Desmethylvenlafaxine

• 英文名称O-Desmethylvenlafaxine
• 中文名称O-去甲文拉法辛
• IUPAC名称4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
• 其它别名4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol; Desvenlafaxine; O-Desmethylvenlafaxine; Pristiq
• CAS编号93413-62-8
• MFCD编号:MFCD00871934
• EINECS号:700-516-2
• FDA UNII编号:NG99554ANW
• 分子式:C16H25NO2
• 分子量:263.38
• 产品CID: 1973406
• 同类组份化合物CAS93413-62-8 (free base)448904-47-0 (succinate)386750-22-7 (succinate hydrate)300827-87-6 (HCl)93414-04-1 (fumarate)1147940-37-1 (benzoate)
• 产品分类生物化工 → 抑制剂 → 神经信号通路(Neuronal Signaling)

• 相似结构搜索
• InChIKey: KYYIDSXMWOZKMP-UHFFFAOYNA-N
• InChI=1/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3…
• 计算化学: 氢键受体数3.0氢键供体数2.0可旋转键数4.0

物理性质

• 熔点208-213°C
• 沸点403.8±25.0 °C(预测)
• 闪点9°C
• 密度1.115±0.06 g/cm3(预测)
• pKa:10.04±0.26(预测)
• PSA:43.7
• LogP:0.33 at 25°C and pH6
• 折射率1.573
• 蒸汽压6.8X10-8 mm Hg at 25 °C (est)
• 溶解性Insoluble In Etoh; ≥13.2 mg/mL In DMSO; ≥2.45 mg/mL In Etoh
• 外观形态白色至类白色固体
• 储存条件2-8°C
• 产品应用该化合物用于用GC-或LC-质谱测量法量化VENALAFAXIN的内部标准.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别严重眼刺激 类别2
  生殖毒性 类别2
  急性毒性 类别4(经口)
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H319 |造成严重眼刺激.
  H361 |怀疑对生育能力或胎儿造成损害.
  H302 |吞咽有害.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
• 防范说明P305+P351+P338
• UN编号UN1230 - class 3 - PG 2 - Methanol, solution
• 危险品标志F,T,Xi
• 安全声明7-16-36/37-45-26
• 危险类别码11-23/24/25-39/23/24/25-36
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 O-Desmethylvenlafaxine 主要起始原料 Venlafaxine
• 99300-78-4 = 93413-62-8
  反应条件:1.1 Reagents: Ethanethiol,Sodium Hydride Solvents: Dimethylformamide; 2 H,Rt1.2 Solvents: Dimethylformamide; Rt -> 40 °C; 20 Min,120 °C; 120 °C -> 150 °C; 2 H,150 °C; 20 Min,150 °C -> 5 °C1.3 Reagents: Acetic Acid,Hydrochloric Acid Solvents: Water; 35 °C; Ph 3,Rt1.4 Solvents: Toluene; 30 Min,Rt; 30 Min,Rt
  标题:Industrial Production Process Of O-Desmethylvenlafaxine From Venlafaxine Hydrochloride
  参考文献:China]
  
  99300-78-4 = 93413-62-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Polyethylene Glycol Monomethyl Ether; 30 Min,Rt1.2 Reagents: 2-Methyl-5-Tert-Butylthiophenol; 1 H,Rt -> 175 °C; 24 H,175 °C; 1 H,175 °C -> 80 °C1.3 Reagents: Water; 30 Min,80 °C1.4 Reagents: Hydrochloric Acid Solvents: Water; Ph 4 - 51.5 Reagents: Ammonia; Ph 9.5; 1 H,Rt
  标题:Process For Preparation Of 4-[2-(N-Substituted-Amino)-1-(1-Hydroxycyclohexyl-1-Yl)Ethyl]Phenols
  参考文献:World Intellectual Property Organization]
  
  1268269-56-2 = 93413-62-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Nickel Solvents: Methanol; Rt -> 50 °C; 2 H,50 Psi,50 °C1.2 Reagents: Ammonia Solvents: Water; Ph 9.5
  标题:Process For Preparing Desvenlafaxine,4-(2-Dimethylamino)-1-(1-Hydroxycyclohexyl)Phenol And Salts Thereof For Treatment Of Depressive And Vasomotor Menopause Disorders
  参考文献:Czech Republic]
  
  135308-76-8 = 93413-62-8
  反应条件:1.1 Solvents: Isopropanol,Water; 20 °C; 2 H,20 °C1.2 Reagents: Formic Acid Solvents: Water; 103 °C
  标题:Advances In Research At Synthesis Process Optimization And Quality Standard Improvement Of O-Desmethylvenlafaxine Succinate
  作者:Yang,Shiwei; Chen,Shiyun; Wang,Cheng; Zhang,Shibo; Li,Shuaifei; Et Al
  参考文献:Frontiers In Chemistry (Lausanne 日期:2022 卷标:10]
  
  93413-69-5 = 93413-62-8
  反应条件:1.1 Solvents: Polyethylene Glycol; 25 - 39 °C1.2 Reagents: 1,2-Ethanedithiol; 25 - 30 °C1.3 Reagents: Potassium Hydroxide; 30 Min,25 - 30 °C; 30 °C -> 190 °C; 24 H,140 - 190 °C; 140 °C -> 25 °C1.4 Solvents: Water; 25 - 30 °C1.5 Reagents: Hydrochloric Acid Solvents: Water; 25 - 30 °C1.6 Reagents: Ammonium Hydroxide Solvents: Water; 1 H,Ph 9 - 9.5,25 - 30 °C
  标题:An Improved Process For O-Demethylation Of Venlafaxine
  参考文献:India]
  
  93413-69-5 = 93413-62-8
  反应条件:1.1 Reagents: Chlorotrimethylsilane,Disodium Sulfide; 30 Min,Rt1.2 7 H,160 - 170 °C; 65 - 70 °C
  标题:Preparation Of O-Desmethylvenlafaxine By Demethylation Of Venlafaxine
  参考文献:World Intellectual Property Organization]
  
  93413-69-5 = 93413-62-8
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethylene Glycol; 3 - 4 H,Rt -> 200 °C; 24 H,195 - 200 °C
  标题:Process For Preparation Of 1-[2-(Dimethylamino)-1-(4-Hydroxyphenyl) Ethyl]-Cyclohexanol And Salts Thereof
  参考文献:World Intellectual Property Organization]
  
  93413-69-5 = 93413-62-8
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: Ethanethiol; 0.5 H,Rt1.2 Reagents: Phosphoric Acid Solvents: Water; Ph 3.51.3 Reagents: Ammonia Solvents: Water; Ph 9.5 - 10
  标题:Preparation Method Of Desvenlafaxine Succinate
  参考文献:China]
  
  93413-61-7 = 93413-62-8
  反应条件:1.1 Reagents: Ammonium Formate Catalysts: Palladium Solvents: Methanol; 2 H,60 °C1.2 Reagents: Ammonia Solvents: Water; Ph 9.5,Rt
  标题:Novel Oxalate Salts Of Desvenlafaxine Possessing Improved Aqueous Solubility And Bioavailability As Agents For Treatment Of Menopause-Related Depression And Vasomotor Disorders
  参考文献:Czech Republic]
  
  93413-61-7 = 93413-62-8
  反应条件:1.1 Reagents: Ammonium Formate Catalysts: Palladium Solvents: Methanol; 2 H,60 °C
  标题:Process For Preparing Desvenlafaxine And Salts Thereof
  参考文献:Czech Republic]
  
  93413-61-7 = 93413-62-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Tetrahydrofuran; 5 H,1 Mpa,Rt
  标题:Process For Synthesis Of Desvenlafaxine Succinate
  参考文献:China]
  
  93413-69-5 = 93413-62-8
  反应条件:1.1 Reagents: Lithium Tri-Sec-Butylborohydride Solvents: 1,2-Dimethoxyethane; 24 H,93 - 94 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 3.5,10 - 15 °C1.3 Reagents: Sodium Hydroxide Solvents: Water; Ph 9.6
  标题:Novel Succinate Salt Of O-Desmethylvenlafaxine
  参考文献:World Intellectual Property Organization]
  
  93413-69-5 = 93413-62-8
  反应条件:1.1 Reagents: Triisobutylaluminum Solvents: Toluene; 20 - 30 °C; 20 H,Reflux; Reflux -> Rt1.2 Reagents: Water; < 30 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 5
  标题:Process For The Preparation Of Desvenlafaxine By Demethylation Of Venlafaxine Using Trialkylaluminum Or Dialkylaluminum Hydride Compounds
  参考文献:World Intellectual Property Organization]
  
  149289-29-2 = 93413-62-8
  反应条件:1.1 Reagents: Formic Acid Solvents: Acetic Acid,Water; 15 H,110 - 115 °C
  标题:Preparation Method Of O-Desmethylvenlafaxine
  参考文献:China]
  
  149289-29-2 = 93413-62-8
  反应条件:1.1 Reagents: Sodium Triacetoxyborohydride Solvents: Methanol; 4.66 H,Rt
  标题:Improved Process For Synthesizing Desvenlafaxine Free Base And Salts Or Solvates Thereof For Dosage Forms
  参考文献:World Intellectual Property Organization]
  
  93413-61-7 = 93413-62-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 6 H,30 °C
  标题:Synthesis Of Desmethylvenlafaxine
  作者:Xue,Na; Zhang,Kai; Hao,Xiaofei; Hao,Liuping; Wang,Le
  参考文献:Zhongguo Xiandai Yingyong Yaoxue 日期:2014 卷标:31(2) 页码:151-154]
  
  93413-61-7 = 93413-62-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol; 25 °C
  标题:Process For The Preparation Of O-Desmethyl Venlafaxine (Odv) From Phenylacetic Acid Derivatives,Dimethylamine,And Cyclohexanone
  参考文献:World Intellectual Property Organization]
  
  93413-61-7 = 93413-62-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Tetrahydrofuran; 12 H,1.5 Mpa,Rt
  标题:Synthesis Of O-Desmethylvenlafaxine Succinate
  作者:Wang,Peng; Cui,Xiangjuan; Liu,Weijia; Hai,Li
  参考文献:Zhongnan Yaoxue 日期:2012 卷标:10(3) 页码:175-177]
  
  149289-29-2 = 93413-62-8
  反应条件:1.1 Solvents: Isopropanol; 2 H,20 °C1.2 Reagents: Formic Acid Solvents: Water; 48 H,103 °C
  标题:Environmentally-Friendly Synthesis Method Of Desvenlafaxine And Its Succinic Acid Salt Using 4-Benzyloxyphenylacetonitrile
  参考文献:China

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905122000-异丙醇
  2905143000-叔丁醇
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专利信息

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