CAS: 119192-10-8; 4-((1H-1,2,4-Triazol-1-yl)Methyl)Aniline

化学文摘社编号为119192-10-8,允许在化学数据库中进行精确识别;与许多三硝基衍生物一样,它可能表现出一系列生物特性,使其成为包括生物化学化学和药理在内的各个领域的研究对象;由于潜在的毒性或再活性,应当遵守安全和处理防范措施,因为所有化学物质都具有潜在的毒性或再活性.

英文名称4-((1H-1,2,4-Triazol-1-yl)Methyl)Aniline
中文名称4-(1H-1,2,4-三氮唑-1-基甲基)苯胺
IUPAC名称4-((1H-1,2,4-triazol-1-yl)methyl)aniline
其它别名4-[1H-1,2,4-三氮唑-1-基甲基]苯胺; 4124三氮唑1基甲基苯胺; 4-(1H-1,2,4-Triazol-1-Ylmethyl)-Benzenamine
CAS编号119192-10-8
MFCD编号:MFCD00973306
EINECS号:601-588-7
分子式:C9H10N4
分子量:174.21
产品CID: 254622
产品分类有机原料→分子砌块→芳杂环类化合物→三唑类化合物

相似结构搜索
InChIKey: ZGLQVRIVLWGDNA-UHFFFAOYSA-N
InChI=1S/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2…
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

相似化合物

154748-67-1 6085-94-5 144235-64-3

物理性质

熔点124°C
沸点402.1°C at 760 mmHg
闪点197.0±29.3 °C
密度1.3±0.1 g/cm3
pKa:4.42±0.10(预测)
PSA:56.73
LogP:0.9086
折射率1.663
蒸汽压0.0±0.9 mmHg at 25°C
溶解性Chloroform (Slightly), Methanol (Slightly)
外观形态白色至淡黄色粉末
储存条件-20°C 冷藏

MSDS等安全信息

GHS象形图
GHS符号GHS07 & GHS08;
注释: Exclamation mark & Health hazard
危险类别急性毒性类别4(经口)
特定目标器官毒性-重复接触类别1
皮肤致敏类别1
皮肤腐蚀/刺激类别2
严重眼刺激类别2
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H302 |吞咽有害.
H372 |长期或反复接触损害器官.
H317 |可能引起皮肤过敏反应.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H335 |可能引起呼吸道刺激.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
危险等级6.1
UN编号UN 2811
危险品标志Xn,Xi
安全声明22-26-36/37/39
危险类别码20/21/22-36/37/38-41-37/38

欧盟法规

C&L通报REACH预注册

上下游产品

合成工艺路线路线简述

合成目标产物 4-(1H-1,2,4-Triazol-1-Ylmethyl)Aniline 主要起始原料 1-(4-Nitrophenyl)Methyl-1,2,4-Triazole
(文献来源)合成步骤主要原料 1-(4-Nitrophenyl)Methyl-1,2,4-Triazole

1-(4-硝基苯基)甲基-1,2,4-三氮唑置于palladium On Activated Charcoal,氢气体系中,用水用作溶剂,55.0 °C,101.33 Kpa 条件下,以98%的收率获得4-(1H-1,2,4-三氮唑-1-基甲基)苯胺
参考文献:用于水中硝基基团还原的高转化率 Pd/c 催化剂.医药中间体的一锅法序列和合成
标题:用于水中硝基基团还原的高转化率 Pd/c 催化剂.医药中间体的一锅法序列和合成
摘要:市售的 Pd/c 可用作硝基还原的催化剂,Pd 负载仅为 0.4 Mol%.该反应可以使用硅烷作为转移氢化剂或简单的氢气球(~1 个大气压)进行.使用这项技术,一系列硝基化合物以高化学产率被还原为所需的胺.催化剂和表面活性剂都循环多次,反应性没有损失.
Doi:10.1021/acs.Orglett.1C03258

海关参考信息

2902300000-甲苯
💡 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-8822702-B2
优先权日:2002-12-20
标题 :Synthesis of amines and intermediates for the synthesis thereof
发明人：BERENS ULRICH; DOSENBACH OLIVER; SPRENGER DANIEL
权利人:BERENS ULRICH; DOSENBACH OLIVER; SPRENGER DANIEL; BASF SE
摘要:The invention relates in a first embodiment to a method for the manufacture of esters of the formula I, n nor especially of amides of the formula II,n n nwherein the symbols have the meanings given in the specification, as well as other intermediates and compounds useful in the synthesis of tryptamines and other substances mentioned in the title. The synthesis methods and intermediates are useful in the synthesis of pharmaceuticals.

专利号:US-7786156-B2
优先权日:2004-01-28
标题 :Synthesis methods and intermediates for the manufacture of Rizatriptan
发明人：MARTIN PIERRE; BERENS ULRICH; BOUDIER ANDREAS; DOSENBACH OLIVER
权利人:RATIOPHARM GMBH
摘要:The invention relates to a process for the manufacture of an 1,2,4-triazol-1-yl compound of the formula [A], n nor a salt thereof, wherein each of R3 and R4 is hydrogen or lower alkyl, said process comprising reacting a hydrazine compound of the formula [B]n n nwherein R is hydrogen or acyl, R2 is hydrogen or a protecting group, are hydrogen or lower alkyl, and R6 is hydrogen or COOR7, or a salt thereof, with a 1,2,4-triazolyl forming reagent.n n In addition, novel intermediates for the synthesis of the anti-migraine agent Rizatriptan and methods for their synthesis are presented.

专利号:US-2010087660-A1
优先权日:2002-12-20
标题 :Synthesis of amines and intermediates for the synthesis thereof

专利号:US-8710093-B2
优先权日:2002-12-20
标题 :Synthesis of amines and intermediates for the synthesis thereof

专利号:US-2006058367-A1
优先权日:2002-12-20
标题:Synthesis of amines and intermediates for the synthesis thereof

专利号:US-2012220782-A1
优先权日:2002-12-20
标题 :Synthesis of amines and intermediates for the synthesis thereof