CAS: 90866-33-4; (R)-Ethyl 4-Chloro-3-Hydroxybutanoate

• 英文名称(R)-Ethyl 4-Chloro-3-Hydroxybutanoate
• 中文名称(R)-4-氯-3-羟基丁酸乙酯
• IUPAC名称ethyl (R)-4-chloro-3-hydroxybutanoate
• 其它别名R-4-氯-3-羟基丁酸乙酯; R(+)-Ethyl-4-Chloro-3-Hydroxybutanoate
• CAS编号90866-33-4
• MFCD编号:MFCD00211242
• EINECS号:626-176-4
• FDA UNII编号:ZL59XVD2RW
• 分子式:C6H11ClO3
• 分子量:166.6
• 产品CID: 1942536
• 产品分类有机原料→分子砌块→脂肪链类化合物

• 相似结构搜索
• InChIKey: ZAJNMXDBJKCCAT-RXMQYKEDSA-N
• InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数4.0

相似化合物

物理性质

• 熔点93-95 °C
• 沸点93-95°C at 760 mmHg
• 闪点113°C
• 密度1.2±0.1 g/cm3
• PH:14 º (neat)
• pKa:13.23±0.20(预测)
• PSA:46.53
• LogP:0.5393
• 旋光度14º(NEAT)
• 折射率1.453
• 蒸汽压0.0±1.2 mmHg at 25°C
• 溶解性Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly)
• 敏感性按规定使用和贮存的不会分解，避氧化物、胺、醇、硫醇、热、酸、碱
• 外观形态透明无色油状物
• 储存条件置于阴暗处,密封, 常温干燥保存
• 产品应用该化合物用作合成(R),碳硝酸,R-4-氨基-3-羟丁酸,(R)-4-4-氢氧化氧-2-丙烯酮和其他五人环化合物的主要前体;据报告,该物质也是一种新型合成途径中的一种中枢,可通往超级苯丙胺药物,有可能绕过现有的专利限制;此外,它还作为生产阿托瓦丁钙的中间剂.

MSDS等安全信息

• GHS象形图
• GHS符号GHS05;
  注释: Corrosion
• 危险类别严重眼损伤 类别1
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
• 警示词Danger(危险)
• 危险描述H318 |造成严重眼损伤.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级8
• UN编号1760.0
• 危险品标志Xi
• 包装等级Ⅲ
• 安全声明26-36-36/39
• 危险类别码41
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Glucose,Nadp Catalysts: Glucose Dehydrogenase,Reductase Solvents: Water; 180 Min,Ph 7.5,30 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; Ph 7 - 7.5,30 °C
  标题:Enantioselective Bioconversion Using Escherichia Coli Cells Expressing Saccharomyces Cerevisiae Reductase And Bacillus Subtilis Glucose Dehydrogenase
  作者:Park,Hyun Joo; Jung,Jihye; Choi,Hyejeong; Uhm,Ki-Nam; Kim,Hyung-Kwoun
  参考文献:Journal Of Microbiology And Biotechnology 日期:2010 卷标:20(9) 页码:1300-1306]
  
  84367-31-7 = 90866-33-4
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Ethanol; 8 - 10 H,60 °C
  标题:Ph-Controlled Regioselective Nucleophilic Ring-Opening Of Epoxide: An Improved Process For The Preparation Of (R)-(-)- Or (S)-(+)-3-Hydroxytetrahydrofuran
  作者:Chakraborty,Ankita; Shiva Krishna,Avula; Sheelu,Gurrala; Ghosh,Subhash; Kumaraguru,Thenkrishnan
  参考文献:Organic & Biomolecular Chemistry 日期:2022 卷标:20(34) 页码:6863-6868]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Glucose Catalysts: Glucose 6-Phosphate Dehydrogenase,Nadp-Dependent Alc. Dehydrogenase Solvents: Water; Ph 6,32 °C
  标题:Asymmetric Reduction Of Ethyl 4-Chloroacetoacetate To R-(+)-4-Chloro-3-Hydroxybutyrate By Recombinant Escherichia Coli Strains
  作者:Jing,Li; Lin,Jianping; Xu,Zhinan; Tan,Tianwei; Cen,Peilin
  参考文献:Huaxue Fanying Gongcheng Yu Gongyi 日期:2006 卷标:22(4) 页码:350-355]
  
  638-07-3 = 90866-33-4 + 86728-85-0
  反应条件:1.1 Reagents: Glucose,Nadp,Nad,Glucose 6-Phosphate,Isopropanol,Allyl Bromide,Sodium Hydroxide,Sodium Phosphate,Magnesium Chloride Catalysts: Glucose 6-Phosphate Dehydrogenase,Hexokinase,Alcohol Dehydrogenase Solvents: Butyl Acetate,Water; 1 H,Ph 7.0,30 °C; 4 H,Ph 7.0,30 °C; 6 H,Ph 7.0,30 °C
  标题:Bioconversion Of Ethyl 4-Chloro-3-Oxobutanoate By Permeabilized Fresh Brewer'S Yeast Cells In The Presence Of Allyl Bromide
  作者:Yu,Ming-An; Et Al
  参考文献:Journal Of Industrial Microbiology & Biotechnology 日期:2007 卷标:34(2) 页码:151-156]
  
  638-07-3 = 90866-33-4 + 86728-85-0
  反应条件:1.1 Reagents: Glucose,Nadp,Sodium Carbonate Catalysts: Copper; Ph 7,30 °C
  标题:Highly Efficient Synthesis Of Pharmaceutically Relevant Chiral 3-N-Substituted-Azacyclic Alcohols Using Two Enantiocomplementary Short Chain Dehydrogenases
  作者:Yang,Lin; Et Al
  参考文献:Biochemical Engineering Journal 日期:2022 卷标:178]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Glucose,L-Glutamine,(+)-Xylose,β-Cyclodextrin Solvents: Butyl Acetate,Water; 24 H,Ph 6.5,30 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; Ph 6.5
  标题:Effective Biosynthesis Of Ethyl (R)-4-Chloro-3-Hydroxybutanoate By Supplementation Of L-Glutamine,D-Xylose And β-Cyclodextrin In N-Butyl Acetate-Water Media
  作者:He,Yu-Cai; Tao,Zhi-Cheng; Ding,Yun; Zhang,Dan-Ping; Wu,Yin-Qin; Et Al
  参考文献:Journal Of Biotechnology 日期:2015 卷标:203 页码:62-67]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Nadph,2-(1-Oxopropoxy)Acetaldehyde Catalysts: Aldo-Keto Reductase Solvents: Water; 12 H,Ph 7,50 °C
  标题:Biocatalytic Properties Of A Recombinant Aldo-Keto Reductase With Broad Substrate Spectrum And Excellent Stereoselectivity
  作者:Ni,Yan; Li,Chun-Xiu; Ma,Hong-Min; Zhang,Jie; Xu,Jian-He
  参考文献:Applied Microbiology And Biotechnology 日期:2011 卷标:89(4) 页码:1111-1118]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Glucose,Nadph Solvents: Water; 7 H,Ph 6.0,Rt
  标题:Efficient Production Of Recombinant Aldehyde Reductase And Its Application For Asymmetric Reduction Of Ethyl 4-Chloro-3-Oxobutanoate To Ethyl (R)-4-Chloro-3-Hydroxybutanoate
  作者:Jing,Keju; Xu,Zhinan; Liu,Ying; Jiang,Xiaoxia; Peng,Li; Et Al
  参考文献:Preparative Biochemistry & Biotechnology 日期:2005 卷标:35(3) 页码:203-215]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Hydrogen Catalysts: Ruthenium Trichloride,(R)-Meo-Biphep Solvents: Methanol
  标题:Asymmetric Hydrogenation Reactions Using A Practical In Situ Generation Of Chiral Ruthenium-Diphosphine Catalysts From Anhydrous Rucl3
  作者:Madec,J.; Pfister,X.; Phansavath,P.; Ratovelomanana-Vidal,V.; Genet,J.-P.
  参考文献:Tetrahedron 日期:2001 卷标:57(13) 页码:2563-2568]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Solvents: Isopropanol,Water,Glycine,L-γ-Glutamyl-L-Cysteinyl-,Compd. With 2-Hydroxy-N,N,N-Trimethylethanam...; 2 H,Ph 7.5,30 °C1.2 Reagents: Ethyl Acetate
  标题:Efficient Asymmetric Synthesis Of Ethyl (R)-3-Hydroxybutyrate By Recombinant Escherichia Coli Cells Under High Substrate Loading Using Eco-Friendly Ionic Liquids As Cosolvent
  作者:Duan,Zhiwen; Wang,Yaowu; Ouyang,Bin; Wang,Pu
  参考文献:Bioprocess And Biosystems Engineering 日期:2023 卷标:46(9) 页码:1293-1302]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Catalysts: Nadph,Glucose Dehydrogenase,Reductase Solvents: Water
  标题:Asymmetric Reduction Of β-Keto Esters With An Enzyme From Bakers' Yeast
  作者:Kawai,Yasushi; Tsujimoto,Munekazu; Kondo,Shinichi; Takanobe,Kousuke; Nakamura,Kaoru; Et Al
  参考文献:Bulletin Of The Chemical Society Of Japan 日期:1994 卷标:67(2) 页码:524-8]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Nadp Catalysts: Iron Oxide (Fe3O4) (Supported On Helical Multi-Walled Carbon Nanotubes),Carbon,Aldo-Keto Reductase; 8 H,35 °C
  标题:Chemoenzymatic Catalysis Of Tert-Butyl 6-Cyano-(3R,5R)-Dihydroxyhexanoate By Aldo-Keto Reductase Coupled With Composite Fe3O4 Nanozyme Scaffold
  作者:Qiu,Shuai; Xu,Shen-Yuan; Wang,Ya-Jun; Zheng,Yu-Guo
  参考文献:Chemical Engineering Science 日期:2022 卷标:261]
  
  638-07-3 = 90866-33-4
  反应条件:1.1 Reagents: Glucose,Nadh Catalysts: 2613440-02-9 Solvents: Water; 840 Min,Ph 7,30 °C
  标题:Preparation Of Combined Cross-Linked Enzyme Aggregates And Its Application In Synthesis Of Chiral Alcohols By The Asymmetric Reduction Of Carbanyl Group
  作者:Yang,Meng; Jiang,Huijuan; Ning,Chenxi; Wei,Dongzhi; Su,Erzheng
  参考文献:Gaodeng Xuexiao Huaxue Xuebao 日期:2018 卷标:39(1) 页码:54-63]
  
  638-07-3 = 90866-33-4 + 86728-85-0
  反应条件:1.1 Solvents: Water; 72 H,28 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Diplogelasinospora Grovesii Imi 171018,A New Whole Cell Biocatalyst For The Stereoselective Reduction Of Ketones
  作者:Carballeira,Jose D.; Et Al
  参考文献:Tetrahedron: Asymmetry 日期:2004 卷标:15(6) 页码:951-962

海关参考信息

• 2905122000-异丙醇
  2905399001-1,3-丙二醇
  2905590020-2-氯乙醇
  2909110000-乙醚
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