CAS: 956317-36-5; 5-Methyl-2-(2H-1,2,3-Triazol-2-yl)Benzoic Acid

该化合物是一种化学化合物,其特点是其独特的结构,包括以一个甲基组替代的苯并二甲酸混合物和1,23-三氮环,该化合物通常具有诸如极地溶剂中的中溶性以及由于存在以其在各种药理应用中的作用而闻名的三硝酸集团而可能造成的生物活动等特性.三硝酸集团可以参与氢与金属离子的结合和协调,从而引起对化学和药用化学协调的兴趣.此外,由于存在一个箱酸功能组,因此有可能与其他化学实体产生衍生和相互作用.

英文名称5-Methyl-2-(2H-1,2,3-Triazol-2-yl)Benzoic Acid
中文名称2-(2H-1,2,3-噻唑-2-基)-5-甲基苯甲酸
IUPAC名称5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
其它别名5-Methyl-2-(Triazol-2-yl)Benzoic Acid; 5-Methyl-2-[1,2,3]Triazol-2-Yl-Benzoic Acid; 5-Methyl-2-(1,2,3-Triazol-2-yl) Benzoic Acid; 5-Methyl-2-(2H-1,2,3-Triazol-2-yl)Benzoic Acid, Aldrichcpr; 5-Methyl-2-(
CAS编号956317-36-5
MFCD编号:MFCD18382679
EINECS号:689-732-5
FDA UNII编号:L6G8CGH2VL
分子式:C10H9N3O2
分子量:203.2
产品CID: 2009708
产品分类有机原料 → 羧酸类化合物及衍生物

相似结构搜索
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)…
计算化学: 氢键受体数4.0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
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.
防范说明P261-P305+P351+P338

欧盟法规

REACH注册ECHA物质C&L通报

上下游产品

合成工艺路线路线简述

合成目标产物 5-Methyl-2-(2H-1,2,3-Triazol-2-yl)Benzoic Acid 主要起始原料 1,2,3-1H-Triazole And 2-Iodo-5-Methylbenzoic Acid
1872366-06-7 = 956317-36-5
反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethanol; 6 H,50 °C
标题:Efficient Preparation Method Of O-Cyano Aromatic Nucleus Or Unsaturated Fatty Ring Compound By C-H Coupling Reaction Catalyzed By Transition Metal
参考文献:China]

1875056-38-4 = 956317-36-5
反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethanol; 6 H,50 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 1
标题:Synthesis Method Of 5-Methyl-2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acid For Preparing Drug Suvorexant For Treating Insomnia
参考文献:China]

1480321-46-7 = 956317-36-5
反应条件:1.1 Solvents: Dimethylformamide; 12 H,120 °C1.2 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 6 H,Heated1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 4 - 5,Rt
标题:Regioselective Halogenation Of 2-Substituted-1,2,3-Triazoles Via Sp2 C-H Activation
作者:Tian,Qingshan; Chen,Xianmin; Liu,Wei; Wang,Zechao; Shi,Suping; Et Al
参考文献:Organic & Biomolecular Chemistry 日期:2013 卷标:11(45) 页码:7830-7833]

1429745-12-9 = 956317-36-5
反应条件:1.1 Reagents: Phosphorus Trichloride; 1 H,80 °C; 80 °C -> Rt1.2 Reagents: Water; 1 H,Rt
标题:Method For Synthesis Of Intermediate Of Anti-Insomnia Agent Mk-4305 (Suvorexant)
参考文献:China]

1381980-75-1 = 956317-36-5
反应条件:1.1 11 H,120 °C1.2 Reagents: Sodium Hydride Solvents: Ethanol; 6 H,80 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 4
标题:Method For Synthesizing 5-Methyl-2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acid
参考文献:China]

1875056-38-4 = 956317-36-5
反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Water; Reflux
标题:Rhodium-Catalyzed Ortho-Cyanation Of 2-Aryl-1,2,3-Triazole: An Alternative Approach To Suvorexant
作者:Zhang,Hailong; Jing,Li; Zheng,Yang; Sang,Rui; Zhao,Yi; Et Al
参考文献:European Journal Of Organic Chemistry 日期:2018 卷标:2018(6) 页码:723-729]

1872366-06-7 = 956317-36-5
反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Water; 12 H,100 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 4 - 5
标题:Method For Synthesizing 5-Methyl-2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acid
参考文献:China]

1872366-06-7 = 956317-36-5
反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethanol; 6 H,50 °C; 50 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 1,Rt
标题:Rhodium-Catalyzed Direct C-H Bond Cyanation In Ionic Liquids
作者:Lv,Songyang; Li,Yaling; Yao,Tian; Yu,Xinling; Zhang,Chen; Et Al
参考文献:Organic Letters 日期:2018 卷标:20(16) 页码:4994-4997]

1875056-38-4 = 956317-36-5
反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethanol,Water; 5 H,40 °C; 40 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 1
标题:Palladium-Catalyzed Direct C-H Ethoxycarbonylation Of 2-Aryl-1,2,3-Triazoles And Efficient Synthesis Of Suvorexant
作者:Sang,Rui; Zheng,Yang; Zhang,Hailong; Wu,Xiaohua; Wang,Qiantao; Et Al
参考文献:Organic Chemistry Frontiers 日期:2018 卷标:5(4) 页码:648-652]

1808259-43-9 = 956317-36-5
反应条件:1.1 Catalysts: Copper(Ii) Triflate Solvents: Toluene; 6 - 8 H,Reflux; 40 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Rt -> 40 °C; 2 - 3 H,30 - 40 °C
标题:Synthesis Of 5-Methyl-2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acid As Intermediate Of Anti-Insomnia Drug Suvorexant
参考文献:China]

1381980-75-1 = 956317-36-5
反应条件:1.1 Reagents: Chloro(1-Methylethyl)Magnesium Solvents: Tetrahydrofuran; 20 Min,-5 °C; -5 °C -> -25 °C1.2 30 Min,-20 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; 60 °C
标题:Highly Selective Synthesis Of 2-(2H-1,2,3-Triazol-2-Yl)Benzoic Acids
作者:Roth,Remo; Schmidt,Gunther; Prud'Homme,Alice; Abele,Stefan
参考文献:Organic Process Research & Development 日期:2019 卷标:23(2) 页码:234-243

2-氟-5-甲基苯腈置于potassium Carbonate,Sodium Hydroxide体系中,用 N,N-二甲基甲酰胺作为反应溶剂,化学反应生成 5-甲基-2-(2H-1,2,3-三唑-2-基)苯甲酸
参考文献: Methyl Oxazole Orexin Receptor Antagonists[fr] Méthyloxazoles Antagonistes Du Récepteur De L'Orexine
标题: Methyl Oxazole Orexin Receptor Antagonists[fr] Méthyloxazoles Antagonistes Du Récepteur De L'Orexine
摘要:本发明涉及甲基噁唑化合物,其为促进睡眠的受体拮抗剂.本发明还涉及所述化合物在潜在治疗或预防涉及促进睡眠的神经和精神疾病和疾病中的用途.本发明还涉及包含这些化合物的组合物.本发明还涉及这些组合物在潜在预防或治疗涉及促进睡眠的疾病中的用途.

海关参考信息

2905110000-甲醇
2906210000-苄醇
2912110000-甲醛
2912210000-苯甲醛
💡 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-2016168138-A1
优先权日:2013-07-15
标题:Process for the preparation of suvorexant and intermediates useful in the synthesis of suvorexant
发明人：IQBAL JAVED; DAHANUKAR VILAS HARESHWAR; ORUGANTI SRINIVAS; KANDAGATLA BHASKAR
权利人:REDDY S LAB LIMTED DR
摘要:A novel processes for the preparation of suvorexant (formula I), its related compounds and its intermediates that are simple, economical and commercially viable. (I)

专利号:US-10030010-B2
优先权日:2014-08-04
标题:Route of synthesis for the preparation of suvorexant
发明人：BARTH ROLAND; HÃ–FERL-PRANTZ KATHRIN; RICHTER FRANK; WIDSCHWENTER GERHARD
权利人:SANDOZ AG
摘要:The present invention relates to a process for the preparation of a compound of formula (A), Further, the present invention relates to the respective compound (A) as such and to its use in the preparation of antifungal agent.

专利号:EP-3021851-A2
优先权日:2013-07-15
标题 :Process for the preparation of suvorexant and intermediates useful in the synthesis of suvorexant

专利号:WO-2016020406-A1
优先权日:2014-08-04
标题:Novel routes of synthesis for the preparation of suvorexant
发明人：BARTH ROLAND; HÃ–FERL-PRANTZ KATHRIN; RICHTER FRANK; WIDSCHWENTER GERHARD
权利人:SANDOZ AG
摘要:The present invention relates to a process for the preparation of a compound of formula (Ila') and (II) Further, the present invention relates to a compound of formula (Ila') and to a compound of formula (II) as well as all intermediates prepared during the process for the preparation of compound (Ila') and compound (II).

专利号:CN-105294583-A
优先权日:2015-10-28
标题:Synthesis of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

专利号:WO-2015008218-A2
优先权日:2013-07-15
标题:Process for the preparation of suvorexant and intermediates useful in the synthesis of suvorexant