CAS: 939-90-2; Trans-2-Phenylcyclopropanecarboxylic Acid

• 英文名称Trans-2-Phenylcyclopropanecarboxylic Acid
• 中文名称rel-((1R,2R)-2-苯基环丙烷羧酸)
• IUPAC名称(1R,2R)-2-phenylcyclopropane-1-carboxylic acid
• 其它别名反-2-苯基-1-环丙烷羧酸; Trans-2-Phenylcyclopropanecarboxylic Acid
• CAS编号939-90-2
• MFCD编号:MFCD00001292
• EINECS号:213-366-3
• 分子式:C10H10O2
• 分子量:162.19
• 产品CID: 1984856
• 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: AHDDRJBFJBDEPW-DTWKUNHWSA-N
• InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1…
• 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

物理性质

• 熔点86-92°C
• 沸点317.1°C at 760 mmHg
• 闪点144.3°C
• 密度1.3±0.1 g/cm3
• pKa:4.57±0.10(预测)
• PSA:37.3
• LogP:1.8747
• 折射率1.600
• 蒸汽压0.0±0.7 mmHg at 25°C
• 溶解性Chloroform, Dichloromethane, Ethanol
• 敏感性常温常压下稳定，避免强氧化物接触
• 外观形态黄色或米色结晶粉末
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用作有机合成的中间体.

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
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明22-24/25
• 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 Trans-2-Phenyl-1-Cyclopropanecarboxylic Acid 主要起始原料 Iodoform And Trans-Cinnamic Acid
• 946-39-4 = 939-90-2
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethanol,Water; Overnight,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2
  标题:Biochemical,Structural,And Biological Evaluation Of Tranylcypromine Derivatives As Inhibitors Of Histone Demethylases Lsd1 And Lsd2
  作者:Binda,Claudia; Valente,Sergio; Romanenghi,Mauro; Pilotto,Simona; Cirilli,Roberto; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2010 卷标:132(19) 页码:6827-6833]
  
  946-39-4 = 939-90-2
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Methanol; 0 °C; Overnight,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Selective 5-Hydroxytryptamine 2C Receptor Agonists Derived From The Lead Compound Tranylcypromine: Identification Of Drugs With Antidepressant-Like Action
  作者:Cho,Sung Jin; Jensen,Niels H.; Kurome,Toru; Kadari,Sudhakar; Manzano,Michael L.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2009 卷标:52(7) 页码:1885-1902]
  
  5685-38-1 = 939-90-2
  反应条件:1.1 Reagents: Sodium Carbonate,Dehydroabietylamine Solvents: Methanol
  标题:Absolute Configuration Of (+)- And (-)-Trans-2-Phenylcyclopropylamine Hydrochloride
  作者:Riley,Thomas N.; Brier,C. G.
  参考文献:Journal Of Medicinal Chemistry 日期:1972 卷标:15(11) 页码:1187-8]
  
  = 939-90-2
  反应条件:1.1 Catalysts: Tetrakis(Acetonitrile)Copper(1+) Tetrafluoroborate1.2 Reagents: Sodium Hydroxide Solvents: Water1.3 Reagents: Hydrochloric Acid Solvents: Water
  标题:Synthesis And In Vitro Evaluation Of Novel N-Cycloalkylcarbamates As Potential Cholinesterase Inhibitors
  作者:Horakova,Eva; Drabina,Pavel; Bruckova,Lenka; Stepankova,Sarka; Vorcakova,Katarina; Et Al
  参考文献:Monatshefte Fuer Chemie 日期:2017 卷标:148(12) 页码:2143-2153]
  
  1774-47-6 + 103-36-6 = 939-90-2
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Solvents: Dimethyl Sulfoxide1.2 Reagents: Potassium Carbonate Solvents: Methanol; Reflux
  标题:Structure Activity Relationship And Modeling Studies Of Inhibitors Of Lysine Specific Demethylase 1
  作者:Zhou,Chao; Wu,Fangrui; Lu,Lianghao; Wei,Liping; Pai,Eric; Et Al
  参考文献:Plos One 日期:2017 卷标:12(2)]
  
  32523-76-5 = 939-90-2 [标题:Reaction Conditions
  标题:Substitution Of Carboxyl Group By Bromine In Phenylcyclopropanecarboxylic Acids
  作者:Sychkova,L. D.; Shabarov,Yu. S.
  参考文献:Zhurnal Organicheskoi Khimii 日期:1980 卷标:16(10) 页码:2086-91]
  
  = 939-90-2 [标题:Reaction Conditions
  标题:Ketyl-Type Radicals From Cyclic And Acyclic Esters Are Stabilized By Smi2(H2O)N: The Role Of Smi2(H2O)N In Post-Electron Transfer Steps
  作者:Szostak,Michal; Spain,Malcolm; Procter,David J.
  参考文献:Journal Of The American Chemical Society 日期:2014 卷标:136(23) 页码:8459-8466]
  
  = 939-90-2 [标题:Reaction Conditions
  标题:Reaction Of Esters Of 2-Arylcyclopropanecarboxylic Acids With Nitrous Acid. Synthesis Of Aryl-Substituted 3-Ethoxycarbonyl-4,5-Dihydroisoxazoles And 3-Ethoxycarbonylisoxazoles
  作者:Kadzhaeva,A. Z.; Trofimova,E. V.; Fedotov,A. N.; Potekhin,K. A.; Gazzaeva,R. A.; Et Al
  参考文献:Chemistry Of Heterocyclic Compounds (New York 日期:2009 卷标:45(5) 页码:595-605]
  
  946-39-4 = 939-90-2
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Methanol; 5 H,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2
  标题:Preparation Of Benzamides As Kdm1A Inhibitors For The Treatment Of Disease
  参考文献:World Intellectual Property Organization]
  
  140-10-3 = 939-90-2
  反应条件:1.1 Catalysts: Chromium Copper Oxide (Cr2Cuo4),1-Butyl-3-Methylimidazolium Hydroxide Solvents: Methanol; 6 H,50 °C1.2 Solvents: Tetrahydrofuran; 4 H,50 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; 60 Min,Rt
  标题:The Synergistic Effect Of Copper Chromite Spinel Nanoparticles (Cucr2O4) And Basic Ionic Liquid On The Synthesis Of Cyclopropanecarboxylic Acids
  作者:Ghasemi,Mohammad Hadi; Kowsari,Elaheh
  参考文献:Research On Chemical Intermediates 日期:2016 卷标:42(12) 页码:7963-7975]
  
  946-39-4 = 939-90-2
  反应条件:1.1 Reagents: Lithium Hydroxide Solvents: Ethanol,Water; 1 H,Reflux
  标题:Preparation Of Benzoimidazolylmethylpyrimidinediamine Derivatives And Analogs For Use As Serine/threonine Pak1 Inhibitors
  参考文献:World Intellectual Property Organization]
  
  140-10-3 = 939-90-2
  反应条件:1.1 Reagents: Samarium Solvents: Tetrahydrofuran; 1 H,Rt1.2 Reagents: Hydrochloric Acid,Oxygen Solvents: Water; Rt
  标题:The First Cyclopropanation Reaction Of Unmasked α,β-Unsaturated Carboxylic Acids: Direct And Complete Stereospecific Synthesis Of Cyclopropanecarboxylic Acids Promoted By Sm/chi3
  作者:Concellon,Jose M.; Rodriguez-Solla,Humberto; Simal,Carmen
  参考文献:Organic Letters 日期:2007 卷标:9(14) 页码:2685-2688]
  
  946-39-4 = 939-90-2 [标题:Reaction Conditions
  标题:Synthesis Of Asymmetric Cyclopropyl Acids And Amines
  作者:Overberger,C. G.; Nishiyama,T.
  参考文献:Journal Of Polymer Science 日期:1981 卷标:19(2) 页码:311-30]
  
  34716-60-4 + 34702-96-0 + 34702-97-1 + 34703-00-9 = 939-90-2
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 9 H,Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Synthesis,Characterization And In Vitro Evaluation Of Substituted N-(2-Phenylcyclopropyl)Carbamates As Acetyl- And Butyrylcholinesterase Inhibitors
  作者:Horakova,Eva; Drabina,Pavel; Broz,Bretislav; Stepankova,Sarka; Vorcakova,Katarina; Et Al
  参考文献:Journal Of Enzyme Inhibition And Medicinal Chemistry 日期:2016 卷标:31 页码:173-179]
  
  249580-35-6 = 939-90-2
  反应条件:1.1 Reagents: Potassium Hydroxide; 2 H,60 °C
  标题:Synthesis Of Trans-2-Phenylcyclopropylamine Or A Salt Or Solvate Thereof
  参考文献:European Patent Organization]
  
  946-39-4 = 939-90-2
  反应条件:1.1 Reagents: Lithium Hydroxide Solvents: Ethanol,Tetrahydrofuran,Water; 50 Min,115 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 0 °C
  标题:Discovery Of A Novel Inhibitor Of Histone Lysine-Specific Demethylase 1A (Kdm1A/lsd1) As Orally Active Antitumor Agent
  作者:Vianello,Paola; Botrugno,Oronza A.; Cappa,Anna; Dal Zuffo,Roberto; Dessanti,Paola; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2016 卷标:59(4) 页码:1501-1517]
  
  946-39-4 = 939-90-2
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Methanol; 0 °C; Overnight,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Preparation Of Arylcyclopropylalkylamines As 5-Ht2C Receptor Agonists Useful As Anorectic Agents.
  参考文献:World Intellectual Property Organization]
  
  5685-38-1 = 939-90-2 [标题:Reaction Conditions
  标题:Chromatographic Resolution. 19. Direct Optical Resolution Of Carboxylic Acids By Chiral Hplc On Tris(3,5-Dimethylphenylcarbamate)S Of Cellulose And Amylose
  作者:Okamoto,Yoshio; Aburatani,Ryo; Kaida,Yuriko; Hatada,Koichi
  参考文献:Chemistry Letters 日期:1988 卷标:(7) 页码:1125-8]
  
  100229-26-3 = 939-90-2
  反应条件:1.1 Reagents: Sodium Hydroxide,Sodium Hypochlorite Solvents: Acetonitrile,Water
  标题:Cyclopropane Derivatives Through Charge-Directed Conjugate Addition Reactions Of Unsaturated Acylphosphoranes
  作者:Cooke,Manning P. Jr.; Yan Jaw,John
  参考文献:Journal Of Organic Chemistry 日期:1986 卷标:51(5) 页码:758-60]
  
  946-39-4 = 939-90-2 [标题:Reaction Conditions
  标题:Polar Character Of 2-Phenylcyclopropyl Radical: Regioselectivity Of Reaction At The Peroxy Acid Group
  作者:Sorba,J.; Fossey,J.; Nedelec,J. Y.; Lefort,D.
  参考文献:Tetrahedron 日期:1982 卷标:38(14) 页码:2083-8

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905121000-正丙醇
  2912110000-甲醛
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