CAS: 79416-27-6; Methyl 5-Amino-4-Oxopentanoate Hydrochloride

• 英文名称Methyl 5-Amino-4-Oxopentanoate Hydrochloride
• 中文名称5-氨基酮戊酸甲酯盐酸盐
• IUPAC名称methyl 5-amino-4-oxopentanoate hydrochloride
• 其它别名Methyl 5-Amino-4-Oxopentanoate Hydrochloride; 5-Aminolevulinic Acid Methyl Ester Hydrochloride; Methyl Aminolevulinate Hydrochloride; Methyl 5-Aminolevulinate Hydrochloride; Methyl Aminolevulinate Hcl; Metvixia; Metvix Pdt; Methyl Aminolevulinate (Hyd
• CAS编号79416-27-6
• MFCD编号:MFCD00012868
• EINECS号:279-151-1
• FDA UNII编号:7S73606O1A
• 分子式:C6H12ClNO3
• 分子量:181.62
• 产品CID: 1788630
• 同类组份化合物CAS79416-27-6 (HCl)33320-16-0 (free base)
• 产品分类医药中间体 → 原料药中间体

• 相似结构搜索
• InChIKey: UJYSYPVQHFNBML-UHFFFAOYSA-N
• InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数5.0

物理性质

• 熔点122 °C
• 沸点228 °C at 760 mmHg
• 闪点99.5 °C
• PSA:69.39
• LogP:0.9697
• 溶解性DMSO (Slightly), Methanol (Slightly), Water (Slightly)
• 敏感性光敏感/吸潮
• 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光动力疗法.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P261-P264-P271-P280-P302+P352-P305+P351+P338
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明26-36
• 危险类别码36/37/38
• WGK Germany3

欧盟法规

合成工艺路线路线简述

• 合成目标产物 5-Aminolevulinic Acid Methyl Ester Hydrochloride 主要起始原料 5-Aminolevulinic Acid Hydrochloride
• 5451-09-2 = 79416-27-6
  反应条件:1.1 Catalysts: Hydrochloric Acid Solvents: Water; 22 H,Reflux
  标题:Methyl Aminolevulinate Hydrochloride Powder X-Ray Diffraction Pattern
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2011 卷标:11 页码:19-20]
  
  5451-09-2 = 79416-27-6
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Methanol; -10 °C; 10 °C; 10 °C -> 70 °C; 70 °C -> Rt
  标题:Hexyl Aminolaevulinate Is A More Effective Topical Photosensitizer Precursor Than Methyl Aminolaevulinate And 5-Aminolaevulinic Acids When Applied In Equimolar Doses
  作者:Morrow,Desmond I. J.; Mccarron,Paul A.; Woolfson,A. David; Juzenas,Petras; Juzeniene,Asta; Et Al
  参考文献:Journal Of Pharmaceutical Sciences 日期:2010 卷标:99(8) 页码:3486-3498]
  
  5451-09-2 = 79416-27-6
  反应条件:1.1 Catalysts: Hydrochloric Acid; 3 - 5.5 H,85 - 100 °C1.2 Solvents: Chloroform; 7 - 12 H,65 - 105 °C
  标题:Synthesis Of Aliphatic Esters Of 5-Aminolevulinic Acid And Their Effect On The Phototrophic Microalgae Growth
  作者:Mikhalchuk,A. L.; Rudak,E. V.; Kurman,P. V.; Babitskaya,S. V.; Kisel,M. A.; Et Al
  参考文献:Vestsi Natsyyanal'Nai Akademii Navuk Belarusi 日期:2016 卷标:(2) 页码:64-68]
  
  5451-09-2 = 79416-27-6
  反应条件:1.1 Rt -> -20 °C1.2 Reagents: Thionyl Chloride; -20 °C; 30 H,20 °C1.3 Solvents: Dimethyl Sulfoxide; 18 H,20 °C
  标题:The Synthesis And Applications Of 5-Aminolevulinic Acid (Ala) Derivatives In Photodynamic Therapy And Photodiagnosis
  作者:Dabrowski,Zbigniew; Kwasny,Miroslaw; Kaminski,Jaroslaw; Beldowicz,Maria; Lewicka,Lidia; Et Al
  参考文献:Acta Poloniae Pharmaceutica 日期:2003 卷标:60(3) 页码:219-224]
  
  5451-09-2 = 79416-27-6
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Methanol
  标题:Synthesis Of 5-Amino-4-Oxopentanoic Acid Hydrochloride
  作者:Zav'Yalov,S. I.; Zavozin,A. G.
  参考文献:Izvestiya Akademii Nauk Sssr 日期:1987 卷标:(8) 页码:1796-9]
  
  106-60-5 = 79416-27-6
  反应条件:1.1 Solvents: Methanol; Rt
  标题:Improved Peptide Prodrugs Of 5-Ala For Pdt: Rationalization Of Cellular Accumulation And Protoporphyrin Ix Production By Direct Determination Of Cellular Prodrug Uptake And Prodrug Metabolization
  作者:Giuntini,Francesca; Bourre,Ludovic; Macrobert,Alexander J.; Wilson,Michael; Eggleston,Ian M.
  参考文献:Journal Of Medicinal Chemistry 日期:2009 卷标:52(13) 页码:4026-4037]
  
  109258-71-1 = 79416-27-6 + 88-99-3
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Water; 4 H,40 °C
  标题:Synthesis Of 5-Aminolevulinic Acid With Nontoxic Regents And Renewable Methyl Levulinate
  作者:Zai,Yuxia; Feng,Yunchao; Zeng,Xianhai; Tang,Xing; Sun,Yong; Et Al
  参考文献:Rsc Advances 日期:2019 卷标:9(18) 页码:10091-10093

海关参考信息

• 2905121000-正丙醇
  2905130000-正丁醇
  2912110000-甲醛
  2912120000-乙醛
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