CAS: 84315-23-1; 3,5-Difluorocinnamic Acid

英文名称3,5-Difluorocinnamic Acid
中文名称3,5-二氟苯乙烯酸
IUPAC名称3-(3,5-difluorophenyl)acrylic acid
其它别名3,5-二氟苯乙烯酸; 3,5-二氟苯乙烯酸,98%; 3,5-Difluorocinnamic Acid
CAS编号84315-23-1
MFCD编号:MFCD00010321
EINECS号:624-665-7
分子式:C9H6F2O2
分子量:184.14
产品CID: 1831716
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
产品信息参考
InChIKey: MBAWRXICVNIUGY-UHFFFAOYSA-N
InChI=1S/C9H6F2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)/b2-1+…
计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数2.0

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-P280-P302+P352
危险等级IRRITANT
危险品标志Xi
安全声明26-36-26/37/39-24/25
危险类别码36/37/38
WGK Germany3

欧盟法规

ECHA物质C&L通报

上下游产品

合成工艺路线路线简述

141-82-2 + 32085-88-4 = 84315-23-1
反应条件:1.1 Catalysts: Pyridine
标题:Dopamine β-Hydroxylase Inhibitors
参考文献:European Patent Organization]

64248-63-1 = 84315-23-1
反应条件:1.1 -2.1 Catalysts: Pyridine
标题:Dopamine β-Hydroxylase Inhibitors
参考文献:European Patent Organization

1-溴-3,5-二氟苯置于镍哌啶,吡啶,甲酸体系中,用 N,N-二甲基乙酰胺作为反应溶剂,化学反应 9.0H,反应生成 3,5-二氟丁二酸
参考文献:Multisubstrate Inhibitors Of Dopamine .Beta.-Hydroxylase. 2. Structure-Activity Relationships At The Phenethylamine Binding Site
标题:Multisubstrate Inhibitors Of Dopamine .Beta.-Hydroxylase. 2. Structure-Activity Relationships At The Phenethylamine Binding Site
摘要:1-Aralkylimidazole-2-Thiones Have Been Shown To Be Potent Multisubstrate Inhibitors Of Dopamine Beta-Hydroxylase (Dbh; Ec 1.14.17.1). In The Present Study,A Series Of 1-Benzylimidazole-2-Thiones Was Prepared To Explore The Effects Of Substitution In The Benzyl Ring On The Inhibition Of Dbh. A Detailed Structure-Activity Relationship For In Vitro Activity Was Discovered And This Was Shown By A Modified Hansch Analysis To Correlate (R = 0.91) With Four Key Structural Features Of The Benzyl Ring: The Presence Of A Hydroxyl At The 4-Position,Molar Refractivity At The 3-,4-,And 5-Positions,Inductive Effects Of The Substituents At The 3-,4-,And 5-Positions,And Pi-Electron Density. The Affinity (Kis) Of Eight Substituted Inhibitors For Dbh Was Shown To Correlate (R = 0.75) With The Affinity (Kd) Of Comparably Substituted Tyramines For The Ternary Dbh-Oxygen-Tyramine Complex. This Correlate Is Used To Support The Hypothesis That Binding Of Inhibitor To Dbh occurs In A Fashion That Mimics The Binding Of Tyramine Substrates. The Most Potent Inhibitors Were Selected For Study In Vivo In The Spontaneously Hypertensive Rat Model Of Hypertension. The Changes In Vascular Dopamine And Norepinephrine Levels That Resulted From Oral Administration Of The Inhibitors Corresponded To The Observed Reduction In Mean Arterial Blood Pressure. A Divergence Between In Vitro Potency And In Vivo Efficacy Upon Oral Dosing Was Noted And Is Suggested To Result From An In Vivo Metabolic Conjugation Of The Phenolic Group Of Inhibitor.
DOI:10.1021/jm00386A008