CAS: 83554-69-2; (E)-N,6,6-Trimethylhept-2-En-4-Yn-1-Amine

该化合物是有机化合物,其独特结构特征为七苯脊柱,配有终端烷基和一个有矿功能的组;该复合体的第二个位置是双联结,七环链第四位置是三联联,有助于其反应和有机合成的潜在应用;第六个碳组的存在会增加其消毒量,并可能影响其物理特性,如沸点和溶性;作为矿体,它可以参与各种化学反应,包括核分裂替代和混合反应;该化合物的具体立体化学学,以(2E)称,表明该化合物围绕双联体的外形结构可影响其生物活动和其他分子的相互作用.总体来说,(2E),N,6,6-Trimethy-2-hepten-4-yn-1-A胺是一种多用途的化合物,可能用于制药和材料科学.

英文名称(E)-N,6,6-Trimethylhept-2-En-4-Yn-1-Amine
中文名称1-氯-6,6-二甲基-2-庚烯-4-炔
IUPAC名称(E)-N,6,6-trimethylhept-2-en-4-yn-1-amine
其它别名2-Hepten-4-Yne, 1-Chloro-6,6-Dimethyl-, (2E)-; 1-Chloro-6,6-Dimethyl-2-Ene-4-Yne-Heptane; 1-Chloro-6,6-Dimethyl-2-Hepten-4-Yne (Cis/trans); 1-Chloro-6,6-Dimethyl-2-Heptene-4-Yne 70%; 1-Chloro-6,6-Dimethyl-2-Hepten-4-Yne, Cis + Trans, Tech. ; N-Methyl-1-Naftylmethylamine; N,6,6-Trimethylhept-2-En-4-Yn-1-Amine; 2-Hepten-4-Yn-1-Amine,N,6,6-Trimethyl-, (2E)-
CAS编号83554-69-2
MFCD编号:MFCD20692002
分子式:C10H17N
分子量:151.25
产品CID: 1824152
产品分类医药中间体 → 原料药中间体

相似结构搜索
InChIKey: XQRHBYHDDOJZTM-UHFFFAOYSA-N
InChI=1S/C10H17N/c1-10(2,3)8-6-5-7-9-11-4/h5,7,11H,9H2,1-4H3/b7-5+…
计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数3.0

物理性质

熔点163-166 °C(溶剂: ethanol (64-17-5); ethyl ether (60-29-7))
沸点207.5±23.0 °C at 760 mmHg
闪点74.7±18.0 °C
密度0.9±0.1 g/cm3
pKa:8.63±0.10(预测)
PSA:12.03
LogP:3.77
折射率1.475
蒸汽压0.3±0.4 mmHg at 25°C
外观形态无色或淡黄色透明液体
产品应用该化合物用于合成抗芬加尔药物二恶英的中间体.

MSDS等安全信息

警示词Warning
危险描述H315-H319-H335-
防范说明P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P403+P233-P501-

上下游产品

CAS号78629-21-7 1-溴-6,6-二甲基-2-庚烯-4-炔 | CAS号135679-76-4 (E)-N-trifluoro... | CAS号126764-15-6 1-溴-6,6-二甲基-2-庚烯-4-炔 | CAS号135679-65-1 (E)-N-(2,4-dime... | CAS号74-89-5 氨基甲烷

合成工艺路线路线简述

135679-65-1 = 83554-69-2
反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane2.1 Reagents: Sodium Borohydride Solvents: Ethanol
标题:Highly Selective Trifluoroacetic Anhydride-Cleavage Of Tertiary 2,4-Dimethoxybenzylamines And Its Use In The Synthesis Of Secondary Amines
作者:Nussbaumer,Peter; Et Al
参考文献:Tetrahedron 日期:1991 卷标:47(26) 页码:4591-4602]

135679-76-4 = 83554-69-2
反应条件:1.1 Reagents: Sodium Borohydride Solvents: Ethanol
标题:Highly Selective Trifluoroacetic Anhydride-Cleavage Of Tertiary 2,4-Dimethoxybenzylamines And Its Use In The Synthesis Of Secondary Amines
作者:Nussbaumer,Peter; Et Al
参考文献:Tetrahedron 日期:1991 卷标:47(26) 页码:4591-4602]

78629-19-3 + 78629-21-7 = 83554-69-2 + 83554-96-5
反应条件:1.1 Solvents: Ethanol,Dimethylformamide
标题:Synthesis And Structure-Activity Relationships Of Benzo[b]Thienylallylamine Antimycotics
作者:Nussbaumer,Peter; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:1991 卷标:34(1) 页码:65-73

(E)-N-(2,4-Dimethoxybenzyl)-N,6,6-Trimethyl-2-Hepten-4-Ynamine置于sodium Tetrahydroborate,Tea体系中,用乙醇,二氯甲烷作为反应溶剂,化学反应 2.5H,反应生成 1-氯-6,6-二甲基-2-庚烯-4-炔; 6,6-二甲基-2-烯-4-炔氯代庚烷
参考文献:Highly Selective Tfaa-Cleavage Of Tertiary 2,4-Dimethoxybenzylamines And Its Use In The Synthesis Of Secondary Amines
标题:Highly Selective Tfaa-Cleavage Of Tertiary 2,4-Dimethoxybenzylamines And Its Use In The Synthesis Of Secondary Amines
摘要:Tfaa-Treatment Of Allylic,Propargylic,Homopropargylic And Some Benzylic Tert. 2,4-Dimethoxybenzylamines Leads To Highly Selective Cleavage Of Their Dimethoxybenzylic C-N Bonds. The Resultant Trifluoroacetamides Can Then Readily Be Converted To The Corresponding Secondary Amines.
DOI:10.1016/s0040-4020(01)86465-6