1-溴-4-(溴甲基)-2,5-二甲基苯 | 88111-73-3

• 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-溴-4-(溴甲基)-2,5-二甲基苯
• 英文名称: 1-bromo-4-(bromomethyl)-2,5-dimethyl-benzene
• 英文别名: 1-Bromo-4-(bromomethyl)-2,5-dimethylbenzene
• CAS: 88111-73-3
• 化学式: C₉H₁₀Br₂
• 分子量: 277.986
• InChiKey: PHBVEMLXEKZNSV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-溴-4-(溴甲基)-2,5-二甲基苯 在 2-硝基丙烷钠盐 作用下， 生成 4-溴-2,5-二甲基苯甲醛
  参考文献：
  名称：

  带有烯丙基手性中心的新型冠醚的合成与手性识别

  摘要：

  制备了两种新的旋光活性冠醚（7）和（14）并结合了螺旋烯分子骨架，并对其手性识别性能进行了研究，结果表明（M）-（-）-（7）和（M）-（-）- （14）对苯基甘氨酸甲酯或1-苯基乙胺的转运具有相反的手性识别。

  DOI：

  10.1039/c39830000787
• 作为产物：
  描述：

  甲苄基溴 、 alkaline earth salt of/the/ methylsulfuric acid 在 磷酸 、 氢溴酸 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以42%的产率得到1-溴-4-(溴甲基)-2,5-二甲基苯
  参考文献：
  名称：

  Yamamoto, Koji; Ikeda, Tetsuo; Kitsuki, Tomihito, Journal of the Chemical Society. Perkin transactions I, 1990, # 2, p. 271 - 276

  摘要：

  DOI：

文献信息

• Synthesis and chiral recognition of novel crown ethers incorporating helicene chiral centres
  作者：Masao Nakazaki、Koji Yamamoto、Tetsumi Ikeda、Tomohito Kitsuki、Yoshio Okamoto

  DOI：10.1039/c39830000787

  日期：——

  Two novel optically active crown ethers (7) and (14) incorporating helicene molecular frameworks were prepared, and their chiral recognition properties were examined to show that (M)-(–)-(7) and (M)-(–)-(14) had opposite chiral recognition for the transport of methyl phenylglycinate or 1-phenylethylamine.

  制备了两种新的旋光活性冠醚（7）和（14）并结合了螺旋烯分子骨架，并对其手性识别性能进行了研究，结果表明（M）-（-）-（7）和（M）-（-）- （14）对苯基甘氨酸甲酯或1-苯基乙胺的转运具有相反的手性识别。
• [EN] SUBSTITUTED 6,7-DIHYDRO-5H-BENZO[7]ANNULENE COMPOUNDS AND THEIR DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND THERAPEUTIC USES THEREOF<br/>[FR] COMPOSÉS DE 6,7-DIHYDRO-5H-BENZO[7]ANNULÈNE SUBSTITUÉS, LEURS DÉRIVÉS, PROCÉDÉS PERMETTANT LEUR PRÉPARATION ET UTILISATIONS THÉRAPEUTIQUES ASSOCIÉES
  申请人：SANOFI SA

  公开号：WO2022084298A1

  公开（公告）日：2022-04-28

  The present application relates to compounds of formula (I), or pharmaceutically acceptable salts thereof: wherein R1 and R2 represent hydrogen or deuterium; R3 represents hydrogen, -COOH or -OH; R3' and R3" represent hydrogen, methyl, methoxy, chlorine, fluorine or cyano; R4 and R41 represent hydrogen or fluorine; R5 represents hydrogen, fluorine or (C1-C3)aIkyl; R6 represents phenyl, fused phenyl, bicyclic group comprising 5 to 12 carbon atoms, heteroaryl group comprising 2 to 9 carbon atoms and comprising from 1 to 3 heteroatoms, cycloalkyl group comprising 3 to 7 carbon atoms, (C3-C6)cycloalkyl(C1-C3)alkyl group, 3 to 8 membered-heterocycloalkyl group comprising 1 or 2 heteroatoms, (C1-C6)alkyl, and phenyl(C1-C2)alkyl group; X represents -CH2-, -O- or - S-; Y represents -CH=, -N= or -CR" =, wherein R" represents (C1-C3)alkyl, halogen, cyano, or (C1-C3)fluoroalkyl; R7 represents (C1-C3)aIkyl, halogen atom, cyano, or (C1-C3)fluoroalkyl; R8 represents hydrogen or fluorine; R9 represents hydrogen, (C1-C3)alkyl or a cyclopropyl; n is 0, 1 or 2; and m is 0 or 1. Further disclosed are process for preparing the same, pharmaceutical compositions comprising them as well as said compounds of formula (I) for use as an inhibitor and degrader of estrogen receptors, in particular in the treatment of ovulatory dysfunction, cancer, endometriosis, osteoporosis, benign prostatic hypertrophy or inflammation.

  本申请涉及公式(I)的化合物或其药学上可接受的盐： 其中，R1和R2代表氢或氘；R3代表氢、-COOH或-OH；R3'和R3"代表氢、甲基、甲氧基、氯、氟或氰基；R4和R41代表氢或氟；R5代表氢、氟或(C1-C3)烷基；R6代表苯基、融合苯基、包含5到12个碳原子的双环基团、包含2到9个碳原子和1到3个杂原子的杂环芳基团、包含3到7个碳原子的环烷基团、(C3-C6)环烷基(C1-C3)烷基团、包含1或2个杂原子的3到8元杂环烷基团、(C1-C6)烷基和苯基(C1-C2)烷基团；X代表-CH2-、-O-或-S-；Y代表-CH=、-N=或-CR"=，其中R"代表(C1-C3)烷基、卤素、氰基或(C1-C3)氟代烷基；R7代表(C1-C3)烷基、卤素原子、氰基或(C1-C3)氟代烷基；R8代表氢或氟；R9代表氢、(C1-C3)烷基或环丙基；n为0、1或2；m为0或1。还披露了制备它们的过程、包含它们的制药组合物以及公式(I)化合物作为雌激素受体的抑制剂和降解剂的用途，特别是在排卵功能障碍、癌症、子宫内膜异位症、骨质疏松症、良性前列腺增生或炎症的治疗中。
• Synthesis and SAR studies of benzyl ether derivatives as potent orally active S1P1 agonists
  作者：Takashi Tsuji、Keisuke Suzuki、Tsuyoshi Nakamura、Taiji Goto、Yukiko Sekiguchi、Takuya Ikeda、Takeshi Fukuda、Toshiyasu Takemoto、Yumiko Mizuno、Takako Kimura、Yumi Kawase、Futoshi Nara、Takashi Kagari、Takaichi Shimozato、Chizuko Yahara、Shinichi Inaba、Tomohiro Honda、Takashi Izumi、Masakazu Tamura、Takahide Nishi

  DOI：10.1016/j.bmc.2014.05.035

  日期：2014.8

  We report herein the synthesis and structure-activity relationships (SAR) of a series of benzyl ether compounds as an S1P₁ receptor modulator. From our SAR studies, the installation of substituents onto the central benzene ring of 2a was revealed to potently influence the S1P₁ and S1P₃ agonistic activities, in particular, an ethyl group on the 2-position afforded satisfactory S1P₁/S1P₃ selectivity. These changes of the S1P₁ and S1P₃ agonistic activities caused by the alteration of substituents on the 2-position were reasonably explained by a docking study using an S1P₁ X-ray crystal structure and S1P₃ homology modeling. We found that compounds 2b and 2e had a potent in vivo immunosuppressive efficacy along with acceptable S1P₁/S1P₃ selectivity, and confirmed that these compounds had less in vivo bradycardia risk through the evaluation of heart rate change after oral administration of the compounds (30 mg/kg, p.o.) in rats.
• NAKAZAKI, MASAO;YAMAMOTO, KOJI;IKEDA, TETSUMI;KITSUKI, TOMOHITO;OKAMOTO, +, J. CHEM. SOC. CHEM. COMMUN., 1983, N 14, 787-788
  作者：NAKAZAKI, MASAO、YAMAMOTO, KOJI、IKEDA, TETSUMI、KITSUKI, TOMOHITO、OKAMOTO, +

  DOI：——

  日期：——
• Yamamoto, Koji; Ikeda, Tetsuo; Kitsuki, Tomihito, Journal of the Chemical Society. Perkin transactions I, 1990, # 2, p. 271 - 276
  作者：Yamamoto, Koji、Ikeda, Tetsuo、Kitsuki, Tomihito、Okamoto, Yoshio、Chikamatsu, Hiroaki、Nakazaki, Masao

  DOI：——

  日期：——