1-(2-氯乙基)-4-辛基-苯 | 849818-29-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(2-氯乙基)-4-辛基-苯
• 中文别名: 4-正辛基苯乙基氯；1-(2-氯乙基)-4-辛基苯
• 英文名称: 1-(2-Chloroethyl)-4-octylbenzene
• CAS: 849818-29-7
• 化学式: C₁₆H₂₅Cl
• 分子量: 252.82
• InChiKey: ABHNFHMFLLPCHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  17
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

文献信息

• A PROCESS FOR THE PREPARATION OF 2-AMINO-1,3-PROPANE DIOL COMPOUNDS AND SALTS THEREOF
  申请人：Biocon Limited

  公开号：US20160009634A1

  公开（公告）日：2016-01-14

  The present disclosure relates to processes for the preparation of 2-amino-1,3-propane diol compounds and their hydrochloride salts. Particularly, the present disclosure relates to processes for synthesizing 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol and its hydrochloride salt 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride respectively. The said process is safe, commercially feasible for large-scale synthesis and has improved efficacy along with many other advantages. The present disclosure also relates to the novel polymorphs of 2-amino-1,3-propane diol compound and its hydrochloride salt, where in 2-amino-1,3-propane diol compound is 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol, and its hydrochloride salt is 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride.

  本公开涉及制备2-氨基-1,3-丙二醇化合物及其盐酸盐的过程。特别地，本公开涉及合成2-氨基-2-(2-(4-辛基苯基)乙基)-1,3-丙二醇及其盐酸盐2-氨基-2-(2-(4-辛基苯基)乙基)-1,3-丙二醇盐酸盐的过程。该过程安全，商业可行，适用于大规模合成，并具有改进的功效和许多其他优点。本公开还涉及2-氨基-1,3-丙二醇化合物及其盐酸盐的新型多晶形式，其中2-氨基-1,3-丙二醇化合物为2-氨基-2-(2-(4-辛基苯基)乙基)-1,3-丙二醇，其盐酸盐为2-氨基-2-(2-(4-辛基苯基)乙基)-1,3-丙二醇盐酸盐。
• NOVEL PROCESS FOR SYNTHESIZING FINGOLIMOD HYDROCHLORIDE
  申请人：Shanghai Growing Chem Co., Ltd.

  公开号：EP2502901A1

  公开（公告）日：2012-09-26

  The invention discloses a new synthetic route of Fingolimod hydrochloride, which includes the following steps: step1, reacting compound (5) with sulfhydryl compounds 1 under alkaline conditions, and obtaining key intermediate compound (6), step2, obtaining sulfone compound 7 through oxidation reaction of compound 6, step3, obtaining key intermediate compound (9) through Knoevenagel condensation reaction of the sulfone compound (7) and raw materials (aldehyde compound 8) under alkaline conditions, step4, obtaining 5- amino - 5 - [2 - (4 - N-octyl phenyl) ethyl ] - 2,2- two methyl - 1,3- two oxygen six ring through hydrogenation reduction reaction and deaminate protection of compound (9); then removing acetonide protection in the dilute hydrochloric acid solution, obtaining hydrochloride at the same time, hence getting the target compound (1) of Fingolimod hydrochloride. The advantage of the route of synthetic are as follows: the raw materials are cheap and easily obtained, and are easily to treat after reaction. It is not only to the safety of the experiment and high yield but also to reduce the pollution of the environment.

  本发明公开了一种新的盐酸芬戈莫德合成路线，包括以下步骤：步骤 1，化合物（5）与巯基化合物 1 在碱性条件下反应，得到关键中间体化合物（6）； 步骤 2，通过化合物 6 的氧化反应得到砜类化合物 7； 步骤 3，通过砜类化合物（7）的克诺文纳格尔缩合反应得到关键中间体化合物（9）； 步骤 4，通过砜类化合物（9）的克诺文纳格尔缩合反应得到关键中间体化合物（10）； 步骤 5，通过砜类化合物（10）的克诺文纳格尔缩合反应得到关键中间体化合物（11）、在碱性条件下，通过砜化合物（7）与原料（醛化合物 8）的 Knoevenagel 缩合反应，得到关键中间体化合物（9）；步骤 4，通过化合物（9）的氢化还原反应和脱氨基保护，得到 5-氨基-5-[2-（4-N-辛基苯基）乙基]-2,2-二甲基-1,3-二氧六环；然后在稀盐酸溶液中去除丙酮保护，同时得到盐酸盐，从而得到盐酸芬戈莫德的目标化合物（1）。 该合成路线的优点是：原料便宜易得，反应后易于处理。不仅实验安全、产率高，而且减少了对环境的污染。
• US9815772B2
  申请人：——

  公开号：US9815772B2

  公开（公告）日：2017-11-14
• [EN] A PROCESS FOR THE PREPARATION OF 2-AMINO-1,3-PROPANE DIOL COMPOUNDS AND SALTS THEREOF<br/>[FR] PROCÉDÉ POUR LA PRÉPARATION DE COMPOSÉS DE 2-AMINO-1,3-PROPANEDIOL ET DE SELS DE CEUX-CI
  申请人：BIOCON LTD

  公开号：WO2014136047A2

  公开（公告）日：2014-09-12

  The present disclosure relates to processes for the preparation of 2-amino-1,3-propane diol compounds and their hydrochloride salts. Particularly, the present disclosure relates to processes for synthesizing 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3- propanediol and its hydrochloride salt 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3- propanediol hydrochloride respectively. The said process is safe, commercially feasible for large-scale synthesis and has improved efficacy along with many other advantages. The present disclosure also relates to the novel polymorphs of 2-amino- 1,3-propane diol compound and its hydrochloride salt, where in 2-amino-1,3-propane diol compound is 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol, and its hydrochloride salt is 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride.