CAS: 957-68-6; (6R,7R)-3-(Acetoxymethyl)-7-Amino-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

• 英文名称(6R,7R)-3-(Acetoxymethyl)-7-Amino-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• 中文名称7-氨基头孢霉烷酸
• IUPAC名称(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• 其它别名头孢哌酮ep杂质h (7-Aminocephalosporanic Acid); 7氨基头孢烷酸; 7-Aca
• CAS编号957-68-6
• MFCD编号:MFCD00005177
• EINECS号:213-485-0
• FDA UNII编号:9XI67897RG
• 分子式:C10H12N2O5S
• 分子量:272.28
• 产品CID: 2012196
• 产品分类有机原料→分子砌块→脂肪杂环类化合物→其它脂肪杂环类化合物

• 相似结构搜索
• 产品信息参考;;;;
• InChIKey: HSHGZXNAXBPPDL-HZGVNTEJSA-N
• InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/s2…
• 计算化学: 氢键受体数6.0氢键供体数2可旋转键数3

相似化合物

物理性质

• 熔点>300°C
• 沸点560.6±50.0 °C at 760 mmHg
• 闪点292.9 °C
• 密度1.4667 (粗估)
• PH:94 º (c=0.5, KH2PO4, PH 7)
• pKa:2.59±0.50(预测)
• PSA:109.93
• LogP:-0.8694
• 旋光度94º(C=0.5,KH2PO4,PH7)
• 折射率1.5650 (估算)
• 蒸汽压0Pa at 20°C
• 溶解性DMSO (Very Slightly, Heated)
• 外观形态类白色至米色结晶粉末
• 储存条件2-8°C
• 产品应用医药中间体.是许多半合成头孢菌素的起始原料.各种半合成头孢菌素的工业生产,是由发酵制得头孢菌素C.再用化学裂解获得母核7-ACA,然后进行化学改造的途径制取的.
• 性质描述结晶体.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08;
  注释: Health hazard
• 危险类别呼吸道致敏 类别1
  皮肤致敏 类别1
  特定目标器官毒性 - 单次接触 类别3
  严重眼刺激 类别2
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2A
  严重眼损伤 类别1
  皮肤致敏 类别1B
• 警示词Danger(危险)
• 危险描述H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
  H317 |可能引起皮肤过敏反应.
  H335 |可能引起呼吸道刺激.
  H319 |造成严重眼刺激.
  H315 |造成皮肤刺激.
  H318 |造成严重眼损伤.
• 防范说明P261-P272-P280-P285-P302+P352-P363-P501
• UN编号NONH for all modes of transport
• 危险品标志Xn,Xi
• 安全声明22-36/37-24/25-36-26
• 危险类别码42/43-36/37/38-20/21/22
• 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 7-Aminocephalosporanic Acid 主要起始原料 7-(5-Amino-5-Carboxyvaleramido)Cephalosporanic Acid
• 61-24-5 = 957-68-6
  反应条件:1.1 Catalysts: Glutaryl-7-Aminocephalosporanic Acid Acylase
  标题:Overexpression Of Synthesized Cephalosporin C Acylase Containing Mutations In The Substrate Transport Tunnel
  作者:Wang,Ying; Yu,Huimin; Song,Wensi; An,Ming; Zhang,Jing; Et Al
  参考文献:Journal Of Bioscience And Bioengineering 日期:2012 卷标:113(1) 页码:36-41]
  
  27920-90-7 = 957-68-6
  反应条件:1.1 Reagents: Ammonium Hydroxide Catalysts: Glutaryl-7-Aminocephalosporanic Acid Acylase Solvents: Water; 60 Min,Ph 8.0,25 °C
  标题:Two-Step Immobilized Enzyme Conversion Of Cephalosporin C To 7-Aminocephalosporanic Acid
  作者:Conlon,Hugh D.; Baqai,Javed; Baker,Kerry; Shen,Yong Q.; Wong,Bing L.; Et Al
  参考文献:Biotechnology And Bioengineering 日期:1995 卷标:46(6) 页码:510-13]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Solvents: Water; 3 H,Ph 8,25 °C
  标题:Influence Of Substrate Structure On Pga-Catalyzed Acylations. Evaluation Of Different Approaches For The Enzymatic Synthesis Of Cefonicid
  作者:Terreni,Marco; Tchamkam,Joseph Gapesie; Sarnataro,Umberto; Rocchietti,Silvia; Fernandez-Lafuente,Roberto; Et Al
  参考文献:Advanced Synthesis & Catalysis 日期:2005 卷标:347(1) 页码:121-128]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Oxygen Catalysts: D-Amino Acid Oxidase
  标题:Chemoenzymic One-Pot Synthesis Of Cefazolin From Cephalosporin C In Fully Aqueous Medium,Involving Three Consecutive Biotransformations Catalyzed By D-Amino Acid Oxidase,Glutaryl Acylase And Penicillin G Acylase
  作者:Fernandez-Lafuente,Roberto; Guisan,Jose M.; Pregnolato,Massimo; Terreni,Marco
  参考文献:Tetrahedron Letters 日期:1997 卷标:38(26) 页码:4693-4696]
  
  15690-38-7 = 957-68-6
  反应条件:1.1 Reagents: Dicyclohexylamine,Benzoylhydrazine Solvents: Dimethylformamide
  标题:Chemical Acetylation Of Desacetyl-Cephalosporins
  参考文献:World Intellectual Property Organization]
  
  27920-90-7 = 957-68-6
  反应条件:1.1 Reagents: Ammonia; Ph 9,4 °C
  标题:Cloning And Sequence Of Glutaryl Cephalosporin Amidase From Pseudomonas Diminuta Bs-203 And Use Of The Amidase For The Preparation Of 7-Aminocephalosporanic Acid
  参考文献:World Intellectual Property Organization]
  
  12567-06-5 = 957-68-6
  反应条件:1.1 Reagents: Chlorotrimethylsilane,Triethylamine,N,N-Dimethylaniline Solvents: Chloroform1.2 Reagents: N,N-Dimethylaniline,Phosphorus Pentachloride1.3 Reagents: Methanol1.4 Reagents: Water Solvents: Water
  标题:Process For Preparing 7-Aminocephalosporanic Acid Without Chloroalkane Byproducts
  参考文献:Czechoslovakia]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Glutaryl-7-Aminocephalosporanic Acid Acylase,Lh-Ep Solvents: Water; 20 Min,Ph 8.5,25 °C
  标题:One-Pot Enzymatic Production Of Deacetyl-7-Aminocephalosporanic Acid From Cephalosporin C Via Immobilized Cephalosporin C Acylase And Deacetylase
  作者:Ma,Xiaoqiang; Deng,Senwen; Su,Erzheng; Wei,Dongzhi
  参考文献:Biochemical Engineering Journal 日期:2015 卷标:95 页码:1-8]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Sodium Bisulfite; Ph 7,Rt; 80 Min,Ph 8.3,Rt -> 14 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 5.3
  标题:Preparation Method Of 7-Aminocephalosporanic Acid (7-Aca) With Low Content Of Maximum Unknown Single Impurity
  参考文献:China]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Ammonium Carbonate,Ammonium Bicarbonate,Ammonia Catalysts: Glutaryl-7-Aminocephalosporanic Acid Acylase Solvents: Water; Ph 8.5,25 °C
  标题:Method For Preparing 7-Aminocephalosporanic Acid From Cephalosporin C Catalyzed With Cephalosporin C Acylase In Ammonium Bicarbonate And/or Ammonium Carbonate Aqueous Solution
  参考文献:China]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Oxygen Catalysts: D-Amino Acid Oxidase Solvents: Water
  标题:Modulation Of Penicillin Acylase Properties Via Immobilization Techniques: One-Pot Chemoenzymatic Synthesis Of Cephamandole From Cephalosporin C
  作者:Terreni,M.; Pagani,G.; Ubiali,D.; Fernandez-Lafuente,R.; Mateo,C.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2001 卷标:11(18) 页码:2429-2432]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Oxygen Catalysts: D-Amino Acid Oxidase,Carboxyl Esterase Solvents: Water; 2.5 H,Ph 8,25 °C; Ph 4.5
  标题:One-Pot Chemoenzymic Synthesis Of 3'-Functionalized Cephalosporines (Cefazolin) By Three Consecutive Biotransformations In Fully Aqueous Medium.
  作者:Justiz,O. H.; Fernandez-Lafuente,R.; Guisan,J. M.; Negri,P.; Pagani,G.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1997 卷标:62(26) 页码:9099-9106]
  
  = 957-68-6
  反应条件:1.1 Reagents: Acetic Anhydride,4-(Dimethylamino)Pyridine,Potassium Hydroxide Solvents: Acetone,Water1.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Preparation And Use Of 7-[(2-Carboalkoxy-1-Methylethenyl)Amino]-3-Hydroxymethyl-3-Cephem-4-Arboxylic Acids
  参考文献:United States]
  
  15686-71-2 = 957-68-6
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Penicillin Amidase Solvents: Water
  标题:New Use Of Alcaligenes Faecalis Penicillin G Acylase
  参考文献:European Patent Organization]
  
  61-24-5 = 957-68-6
  反应条件:1.1 19 Min,Rt
  标题:Method For Preparing High-Purity 7-Aca With Short Cycle And High Yield
  参考文献:China]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Hydrogen Peroxide,Oxygen Catalysts: D-Amino Acid Oxidase,Glutaryl-7-Aminocephalosporanic Acid Acylase Solvents: Water; 3.5 H,Ph 7.5,28 °C
  标题:Enzymic Transformation Of Cephalosporin C To 7-Aca By Simultaneous Action Of Immobilized D-Amino Acid Oxidase And Glutaryl-7-Aca Acylase
  作者:Bianchi,Daniele; Bortolo,Rossella; Golini,Paolo; Cesti,Pietro
  参考文献:Applied Biochemistry And Biotechnology 日期:1998 卷标:73(2-3) 页码:257-268]
  
  61-24-5 = 957-68-6
  反应条件:1.1 Reagents: Oxygen Catalysts: Hexadecyltrimethylammonium Bromide,D-Amino Acid Oxidase,Catalase,Glutaryl-7-Aminocephalosporanic Acid Acylase Solvents: Water; 2.5 H,Ph 7.5,28 °C
  标题:Single-Pot Conversion Of Cephalosporin C To 7-Aminocephalosporanic Acid In The Absence Of Hydrogen Peroxide
  作者:Tan,Qiang; Zhang,Yewang; Song,Qingxun; Wei,Dongzhi
  参考文献:World Journal Of Microbiology & Biotechnology 日期:2010 卷标:26(1) 页码:145-152

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2905121000-正丙醇
  2909110000-乙醚
• 💡 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