CAS: 94695-50-8; Ethyl 3-Oxo-3-(2,3,4,5-Tetrafluorophenyl)Propanoate

该化合物是一种氟化有机化合物,其特征是附于苯环的多种氟原子,这对其化学特性有重大影响.该 ----异丙苯结构的存在表明,它含有一个与芳香系统相邻的碳基组,有助于其在有机合成中产生反应和潜在应用.乙酯功能组表示,它可以进行水解以形成相应的酸,使其在各种化学反应中具有多种特性.氟化物的子组增强化合物的脂性与热稳定性,这在制药和农用化学应用中可能具有优势.此外,功能组的独特组合可能带来具体的生物活动,使其成为医药化学的一个主题.

英文名称Ethyl 3-Oxo-3-(2,3,4,5-Tetrafluorophenyl)Propanoate
中文名称2,3,4,5-四氟-β-氧代苯丙酸乙酯
IUPAC名称ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
其它别名(2,3,4,5-四氟苯甲酰)乙酸乙酯; Ethyl 3-Oxo-3-(2,3,4,5-Tetrafluorophenyl)Propionate
CAS编号94695-50-8
MFCD编号:MFCD00523020
EINECS号:700-167-6
分子式:C11H8F4O3
分子量:264.17
产品CID: 1999142
产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

相似结构搜索
InChIKey: KWDVJYLIAJHEOW-UHFFFAOYSA-N
InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3…
计算化学: 氢键受体数3.0氢键供体数0.0可旋转键数4.0

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
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-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
危险品标志Xi
风险等级Irritant
安全声明24/25

欧盟法规

REACH注册ECHA物质

上下游产品

合成工艺路线路线简述

1201-31-6 + 105-53-3 = 94695-50-8
反应条件:1.1 Reagents: Thionyl Chloride; 3 H,Reflux1.2 Reagents: Magnesium Solvents: Carbon Tetrachloride,Ethanol,Toluene; Rt -> Reflux; 1 H,Reflux; 1.5 H,60 °C; 60 °C -> 5 °C1.3 Solvents: Toluene; 40 Min,0 - 5 °C; 1 H,0 °C1.4 Reagents: Hydrochloric Acid Solvents: Water1.5 Catalysts: P-Toluenesulfonic Acid Solvents: Water; 4 H,Reflux; Reflux -> Rt
标题:Synthesis,Structure And Antibacterial Activity Of 4,4'-(Methylene)Bis[1,2-Dihydro-2-Phenyl-53-(2,3,4,5-Tetrafluorophenyl)-3-Pyrazolone]
作者:Zhang,Ji-Yun; Liu,Nian-Li; Wang,Zhi-Feng; Yu,Fei; Tian,Lai-Jin
参考文献:Qufu Shifan Daxue Xuebao 日期:2010 卷标:36(3) 页码:83-87]

6148-64-7 + 94695-48-4 = 94695-50-8
反应条件:1.1 Reagents: Triethylamine,Magnesium Chloride Solvents: Dichloromethane; 0.5 H,0 °C; 15 H,0 °C -> 20 °C
标题:Process For Preparation Of Ethyl 2-(2,3,4,5-Tetrafluorobenzoyl)Acetate
参考文献:China]

94695-49-5 = 94695-50-8
反应条件:1.1 Catalysts: P-Toluenesulfonic Acid Solvents: Water; 5 H,Reflux
标题:Preparation Of Uracils And Related Compounds As Antibacterials That Inhibit Bacterial Dna Polymerase Iiic And Type Ii Bacterial Topoisomerase.
参考文献:United States]

6148-64-7 + 94695-48-4 = 94695-50-8
反应条件:1.1 Reagents: Triethylamine,Magnesium Chloride Solvents: Acetonitrile; 2.5 H,10 - 15 °C1.2 Solvents: Acetonitrile; 15 Min,0 °C; 0 °C -> Rt; 16 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Toluene,Water; < 25 °C
标题:Preparation Of Fused Pyridone Hydrazides As Anticancer Drugs.
参考文献:World Intellectual Property Organization]

6148-64-7 + 94695-48-4 = 94695-50-8
反应条件:1.1 Reagents: Triethylamine,Magnesium Chloride Solvents: Acetonitrile; 2.5 H,10 - 15 °C1.2 Reagents: Triethylamine Solvents: Acetonitrile; 15 Min,0 °C; 0 °C; 0 °C -> Rt; 16 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Toluene,Water; < 25 °C
标题:Preparation Of Substituted Quinobenzoxazine Analogs As Antitumor Agents
参考文献:United States]

6148-64-7 + 94695-48-4 = 94695-50-8
反应条件:1.1 Reagents: Triethylamine,Magnesium Chloride Solvents: Ethyl Acetate
标题:Synthesis Of Ethyl (2,3,4,5-Tetrafluorobenzoyl)Acetate
作者:Wang,Bin; Liang,Yanyu; Wang,Xunqiu
参考文献:Huaxue Shiji 日期:2001 卷标:23(6) 页码:372-373]

1071-46-1 + 94695-48-4 = 94695-50-8
反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran1.2 -
标题:1-Substituted 7-[3-[(Ethylamino)Methyl]-1-Pyrrolidinyl]-6,8-Difluoro-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acids. New Quantitative Structure Activity Relationships At N1 For The Quinolone Antibacterials
作者:Domagala,John M.; Heifetz,Carl L.; Hutt,Marland P.; Mich,Thomas F.; Nichols,Jeffry B.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:1988 卷标:31(5) 页码:991-1001]

94695-49-5 = 94695-50-8
反应条件:1.1 Reagents: Water; 10 H,150 °C
标题:Improved Method For Preparation Of 2,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester
参考文献:China

Diethyl (2,3,4,5-Tetrafluorobenzoyl)Malonate置于对甲苯磺酸体系中,用水作为反应溶剂,化学反应生成左氧氟单酯
参考文献:Antibacterial 1,7-Diamino-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acids
标题:Antibacterial 1,7-Diamino-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acids
摘要:公式为 ##str1## 的抗菌有效的1,7-二氨基-1,4-二氢-4-氧基-3-(氮)喹啉羧酸,其中a是氮或c--R.Sup.1,R.Sup.1是硝基或卤素,R.Sup.2和r.Sup.3各自独立地是c.Sub.1-C.Sub.3-烷基,或者与它们所结合的氮原子一起形成一个5-或6-成员的杂环环,该环还可以包含原子或基团--O--,--S--,--So--,--So.Sub.2--或.Dbd.N--R.Sup.4作为环成员,并且可以在碳原子上选择性地被c.Sub.1-C.Sub.3-烷基,羟基,具有1-3个碳原子的烷氧基,氨基,甲氨基或乙氨基单独或二重取代,R.Sup.4是氢,具有1到4个碳原子并且可以被具有1到3个碳原子的烷基基团的羟基,烷氧基,烷基硫醇,烷基氨基或二烷基氨基基团取代的烷基或烯基基团,氰基或醇部分具有1到4个碳原子的烷氧羰基基团,苄氧羰基基团,具有最多4个碳原子的脂肪部分并且在苯基基团中可以选择性地被羟基,甲氧基,氯或氟单独或双重取代的苯基烷基基团,可以选择性地被羟基,甲氧基,氯或氟单独或双重取代的苯基乙酰基基团,具有最多6个碳原子的氧代烷基基团或具有最多6个碳原子的环烷基-烷基基团,其中环烷基部分具有最多6个碳原子,非环烷基部分具有最多3个碳原子,R.Sup.5和r.Sup.6各自独立地是氢或具有1到4个碳原子的烷基基团,X是氢,硝基或卤素,或其药学上可接受的盐.

海关参考信息

2902600000-乙苯
2905121000-正丙醇
2909110000-乙醚
2912110000-甲醛
💡 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

专利号:US-6528517-B1
优先权日:1998-02-04
标题:Synthesis of quinobenzoxazine analogues with topoisomerase II and quadruplex interactions for use as antineoplastic agents
发明人：HURLEY LAURENCE H; ZENG QINGPING; KWOK YAN; GAM JONGSIK; KERWIN SEAN M
权利人:UNIV TEXAS
摘要:The present invention discloses a novel quinobenzoxazine self-assembly complex on DNA and on the topoisomerase II-DNA complex. The related model is used to design a new series of quinobenzoxazines, pyridobenzophenoxazines, pyrridonaphthophenoxazines, and other related compounds that may exhibit anticancer or antibiotic activity. The anticancer activity of these compounds is thought to operate via stabilization of the topoisomerase II-DNA complex and/or interaction with G-quadruplexes, while the antibiotic activity of these compounds derives from their ability to inhibit gyrase, the bacterial type II topoisomerase.

专利号:WO-9940093-A2
优先权日:1998-02-04
标题 :Synthesis of quinobenzoxazine analogues with topoisomerase ii and quadruplex interactions for use as antineoplastic agents

专利号:EP-1401829-B1
优先权日:2001-06-15
标题 :Novel heterocyclic antibacterial compounds
发明人：ZHI CHENGXIN; WRIGHT GEORGE E
权利人:MICROBIOTIX INC
摘要:The invention provides heterocyclic organic compounds that inhibit bacterial DNA polymerase IIIC and type II bacterial topoisomerase. The invention further provides compounds that are useful as intermediates in the synthesis of such heterocyclic organic compounds. Syntheses and uses of such heterocyclic organic molecules are also described.

专利号:US-6777420-B2
优先权日:2001-06-15
标题 :Heterocyclic antibacterial compounds
发明人：ZHI CHENGXIN; WRIGHT GEORGE E
权利人:MICROBIOTIX INC
摘要:The invention provides heterocyclic organic compounds that inhibit bacterial DNA polymerase IIIC and type II bacterial topoisomerase. The invention further provides compounds that are useful as intermediates in the synthesis of such heterocyclic organic compounds. Syntheses and uses of such heterocyclic organic molecules are also described.

专利号:US-2009012071-A1
优先权日:2007-04-23
标题 :4-substituted-1h-isothiazolo[5,4-b][1,4]oxazino[2,3,4-ij]quinoline-7,8(2h,9h)-diones and related compounds as anti-infective agents
发明人：BRADBURY BARTON JAMES; DESHPANDE MILIND; HASHIMOTO AKIHIRO; KIM HA YOUNG; LUCIEN EDLAINE; PAIS GODWIN; PUCCI MICHAEL JOHN; WANG QIUPING; WILES JASON ALLAN
权利人:ACHILLION PHARMACEUTICALS INC
摘要:The present invention provides compounds of the formula that possess antimicrobial activity. Certain compounds provided herein possess potent antibacterial, antiprotozoal, or antifungal activity. Particular compounds provided herein are also potent and/or selective inhibitors of microbial DNA synthesis and reproduction. The invention provides anti-microbial compositions, including pharmaceutical compositions, containing a compound of the invention and one or more or more carriers. The invention provides pharmaceutical compositions containing a 4-substituted- 1 H-isothiazolo[5,4-b][1,4]oxazino[2,3,4-ij]quinoline-7,8(2H,9H)-dione or related compound as the only active agent or in combination with one or more other active agents. The invention provides methods for treating or preventing microbial infections, preferably animals, by administering an effective amount of a 4-substituted- 1 H-isothiazolo[5,4-b][1,4]oxazino[2,3,4-ij]quinoline-7,8(2H,9H)-dione or related compound to an organism suffering from or susceptible to microbial infection. The invention also provides methods of inhibiting microbial growth and survival by applying an effective amount of a 4-substituted- 1 H-isothiazolo[5,4-b][1,4]oxazino[2,3,4-ij]quinoline-7,8(2H,9H)-dione or related compound.