CAS: 78881-21-7; 4-Amino-3-Methylbenzonitrile

该化合物是一种有机化合物,其特点是存在一个氨基氨基聚物(-NH2)和一个附于苯环的硝特里物(-CN),该苯环的外壳也有一个甲基组(-CH3),其位置与氨基氨基环相对应.该化合物一般在室温时是一种固体,在极地有机溶剂中可溶解.其分子结构有助于其再活动,使其在各种化学合成中有用,特别是在制药和农用化学品生产中.该氨基聚物可以参与氢的结合,加强其在水中的溶解性并影响其与生物系统的互动.此外,该硝基子组的存在可产生独特的电子特性,使其成为有机合成中有价值的中间体.在处理时,应参考安全数据,与许多有机化合物一样,如果管理不当,它可能构成健康风险.

英文名称4-Amino-3-Methylbenzonitrile
中文名称4-氨基-3-甲基苯甲腈
IUPAC名称4-amino-3-methylbenzonitrile
其它别名4-氰基邻甲苯胺; 4-Cyano-O-Toluidine
CAS编号78881-21-7
MFCD编号:MFCD02093969
EINECS号:675-402-8
分子式:C8H8N2
分子量:132.17
产品CID: 1782916
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: MBZDCUMFFPWLTJ-UHFFFAOYSA-N
InChI=1S/C8H8N2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,10H2,1H3…
计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数0.0

MSDS等安全信息

GHS象形图
GHS符号GHS06;
注释: Skull and crossbones
危险类别急性毒性类别3(经口)
皮肤腐蚀/刺激类别2
严重眼刺激类别2
急性毒性类别3(经皮)
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)
特定目标器官毒性 - 单次接触类别3
严重眼刺激类别2A
警示词Danger(危险)
危险描述H301 |吞咽会中毒.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H311 |皮肤接触会中毒.
H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
H335 |可能引起呼吸道刺激.
防范说明P264-P270-P330-P405-P501
危险等级6.1
UN编号3439.0
危险品标志Xn
包装等级Ⅲ
安全声明22-36/37/39-36/37-26-9
危险类别码20/21/22-43-20/21-36/37/38

欧盟法规

ECHA物质C&L通报

上下游产品

3-methyl-4-nitrobenzonitrile 4-bromo-3-methylbenzonirtile 3,4-methylenedioxyacetanilide 4-bromo-3-methyl-N-(2-methyl-4-cyanophenyl)benzamide 4-iodo-3-methylbenzonitrile 4-hydroxy-3-methylbenzonitrile 4-(benzhydrylidenylamino)-3-methylbenzonitrile 4-cyano-2-methylphenyl is°Cyanate

合成工艺路线路线简述

583-75-5 = 78881-21-7
反应条件:1.1 Solvents: Dimethylformamide; 30 Min,250 °C
标题:Synthesis Of New Cyano-Substituted Analogues Of Troeger'S Bases From Bromo-Derivatives. A Stereochemical Dependence Of Long-Range (Njhh,N = 4,5,And 6) Proton-Proton And Proton-Carbon (Njch,N = 1,2,3,4,And 5) Coupling Constants Of These Compounds
作者:Dusso,Diego; Ramirez,Cristina; Parise,Alejandro; Lanza,P.; Vera,D. Mariano; Et Al
参考文献:Magnetic Resonance In Chemistry 日期:2019 卷标:57(7) 页码:423-454]

676-58-4 + 619-72-7 = 78881-21-7
反应条件:1.1 Solvents: Tetrahydrofuran1.2 Reagents: Sodium Borohydride Catalysts: Palladium Solvents: Tetrahydrofuran
标题:One-Pot Chemoselective Reductive Alkylation Of Nitroarenes: A New General Method Of Synthesis Of Alkylanilines
作者:Bartoli,Giuseppe; Bosco,Marcella; Dal Pozzo,Renato; Petrini,Marino
参考文献:Tetrahedron 日期:1987 卷标:43(18) 页码:4221-6]

96784-54-2 = 78881-21-7
反应条件:1.1 Reagents: Stannous Chloride Solvents: Ethanol; 2 H,Reflux; Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water; Ph 7,Cooled
标题:Sulfonamidopyrrolidinone Factor Xa Inhibitors: Potency And Selectivity Enhancements Via P-1 And P-4 Optimization
作者:Choi-Sledeski,Yong Mi; Mcgarry,Daniel G.; Green,Daniel M.; Mason,Helen J.; Becker,Michael R.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:1999 卷标:42(18) 页码:3572-3587]

81018-29-3 = 78881-21-7
反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Methanol; 8 H,Reflux1.2 Reagents: Sodium Bicarbonate Solvents: Water; Ph 7
标题:Synthesis,Insecticidal Activities And Sar Of Novel Phthalamides Targeting Calcium Channel
作者:Chen,Youwei; Li,Yuxin; Pan,Li; Liu,Jingbo; Wan,Yingying; Et Al
参考文献:Bioorganic & Medicinal Chemistry 日期:2014 卷标:22(22) 页码:6366-6379]

96784-54-2 = 78881-21-7
反应条件:1.1 Reagents: Iron Solvents: Acetic Acid
标题:Imidazole Moiety Replacements In The 3-(1H-Benzo[d]Imidazol-2-Yl)Pyridin-2(1H)-One Inhibitors Of Insulin-Like Growth Factor Receptor-1 (Igf-1R) To Improve Cytochrome P450 Profile
作者:Velaparthi,Upender; Liu,Peiying; Balasubramanian,Balu; Carboni,Joan; Attar,Ricardo; Et Al
参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2007 卷标:17(11) 页码:3072-3076]

13943-58-3 + 95-69-2 = 78881-21-7
反应条件:1.1 Reagents: Sodium Carbonate Catalysts: Palladium Trifluoroacetate,2-[bis(1,1-Dimethylethyl)Phosphino]-1-[2-(Trimethylsilyl)Phenyl]-1H-Pyrrole Solvents: N-Methyl-2-Pyrrolidone; 1 Min,Rt; 16 H,140 °C; 140 °C -> Rt
标题:Increasing The Scope Of Palladium-Catalyzed Cyanations Of Aryl Chlorides
作者:Schareina,Thomas; Jackstell,Ralf; Schulz,Thomas; Zapf,Alexander; Cotte,Alain; Et Al
参考文献:Advanced Synthesis & Catalysis 日期:2009 卷标:351(4) 页码:643-648]

13943-58-3 + 95-69-2 = 78881-21-7
反应条件:1.1 Reagents: Sodium Carbonate Catalysts: Palladium Diacetate,2162103-20-8 Solvents: N-Methyl-2-Pyrrolidone; 16 H,140 °C
标题:Pd-Catalyzed Cyanation Of (Hetero)Aryl Halides By Using Biphosphine Ligands
作者:Zhang,Shaoke; Neumann,Helfried; Beller,Matthias
参考文献:Chemistry - A European Journal 日期:2018 卷标:24(1) 页码:67-70

3-甲基-4-硝基苯甲腈置于乙醇,Tin(Ll) Chloride体系中,化学反应 2.0H,以96%的收率获得产物4-氨基-3-甲基苯甲腈
参考文献:磺酰胺基吡咯烷酮因子xa抑制剂:通过优化p-1和p-4来增强效能和选择性.
标题:磺酰胺基吡咯烷酮因子xa抑制剂:通过优化p-1和p-4来增强效能和选择性.
摘要:磺酰胺基吡咯烷酮是先前公开的选择性类别的因子xa(fxa)抑制剂,最终鉴定为rpr120844作为体内有效成员.认识到中央吡咯烷酮模板可用于将配体呈递给fxa的s-1和s-4亚基,因此开始了优化p-1和p-4组的研究.发现含有4-羟基-和4-氨基苯甲m的磺酰胺基吡咯烷酮是fxa的有效抑制剂.胰蛋白酶和分子模型研究中的x射线晶体学实验表明,我们的抑制剂通过将4-羟基苯甲m部分插入fxa活性位点的s-1子位而结合.在所审查的p-4组中,发现吡啶基噻吩基磺酰胺具有优异的效价和选择性,特别是与4-羟基苯甲m联用时.化合物20B(rpr130737)被证明是有效的fxa抑制剂(k(i)= 2 Nm),对结构相关的丝氨酸蛋白酶具有选择性(> 1000倍).初步生物学评估证明了该抑制剂在体外(例如活化的部分凝血活酶时间)和体内(例如大鼠fecl(2)诱导的颈动脉血栓形成模型)血栓形成的常见测定中的有效性.
DOI:10.1021/jm990041+

海关参考信息

2902300000-甲苯
2926909090-其他腈基化合物
💡 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

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发明人：MAHAPATRA TRIDIB; PATRA PRANAB KUMAR; KLAUSENER ALEXANDER G M; MAL SANJIB; SHARMA RAJU
权利人:PI INDUSTRIES LTD; PI INDUSTRIES LTD
摘要:The present invention disclosed a process for the synthesis of compound of formula (Z) or a salt thereof, n n n n n n n n n n wherein, R, R 1 , R 2 , R 3 and R 10 are as defined in the detailed description. The process further comprises the synthesis of an anthranilic diamide compound of formula (I).

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