2-氯-4-甲基苯异氰酸 | 40398-00-3

• 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: 2-氯-4-甲基苯异氰酸
• 中文别名: 2-氯-4-甲基苯基异氰酸酯
• 英文名称: 4-methyl-2-chlorophenyl isocyanate
• 英文别名: 3-chloro-4-isocyanatotoluene；2-chloro-4-methyl-phenyl isocyanate；2-Chloro-1-isocyanato-4-methylbenzene
• CAS: 40398-00-3
• 化学式: C₈H₆ClNO
• mdl: MFCD03701592
• 分子量: 167.595
• InChiKey: QVCZOTVTRWNPAF-UHFFFAOYSA-N

物化性质

• 熔点：
  26-30 °C(lit.)
• 沸点：
  231-232 °C(lit.)
• 密度：
  1.17±0.1 g/cm3(Predicted)
• 闪点：
  225 °F

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2929109000

反应信息

• 作为反应物：
  描述：

  2-氯-4-甲基苯异氰酸 以 1,4-二氧六环 为溶剂， 反应 1.17h， 生成 N2-(2-chloro-4-methylphenyl)-1-(1-(hydroxyimino)-2-methylpropan-2-yl)-N1-methylhydrazine-1,2-dicarboxamide
  参考文献：
  名称：

  Synthesis of acyl derivatives of ?-hydrazino oximes and 2-imidazolidinones based on them

  摘要：

  DOI：

  10.1007/bf00512820
• 作为产物：
  描述：

  2-氯-4-甲基苯胺 、 氯甲酸三氯甲酯 以 甲苯 为溶剂， 反应 2.0h， 生成 2-氯-4-甲基苯异氰酸
  参考文献：
  名称：

  Novel anthracycline-spacer-β-glucuronide, -β-glucoside, and -β-galactoside prodrugs for application in selective chemotherapy

  摘要：

  A series of anthracycline prodrugs containing an immolative spacer was synthesized for application in selective chemotherapy. The prodrugs having the general structure anthracycline-spacer-beta-glycoside were designed to be activated by beta-glucuronidase or beta-galactosidase. Prodrugs with -chloro, bromo or -n-hexyl substituents on the spacer were synthesized as well as prodrugs containing a -beta-glucuronyl, -beta-glucosyl or -beta-galactosyl carbamate specifier. The key step in the synthesis of all prodrugs is the highly beta-diastereoselective addition reaction of the anomeric hydroxyl of a glycosyl donor to a spacer isocyanate resulting in the respective beta-glycosyl carbamate pro-moieties. The resulting protected pro-moieties were coupled to an anthracycline. Prodrugs were evaluated with respect to activation rate by the appropriate enzyme and additionally, their IC50 values were determined. Optimal prodrugs in this study were at least 100- to 200-fold less toxic than their corresponding drug in vitro and were activated to the parent drug in a half-life time of approximately 2 h. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00095-4

文献信息

• TRICYCLIC INHIBITORS OF KINASES
  申请人：Tong Yunsong

  公开号：US20120220572A1

  公开（公告）日：2012-08-30

  The present invention relates to compounds of formula (I) or pharmaceutical acceptable salts, wherein X, Y, Z, R 3 and R 4 are defined in the description. The present invention relates also to compositions containing said compounds which are useful for inhibiting kinases such as wee-1 and methods of treating diseases such as cancer.

  本发明涉及式(I)的化合物或药用可接受的盐，其中X、Y、Z、R3和R4在描述中有定义。本发明还涉及含有上述化合物的组合物，用于抑制wee-1等激酶，并治疗癌症等疾病的方法。
• [DE] VERWENDUNG VON THIADIAZOLHARNSTOFFDERIVATEN<br/>[EN] USE OF THIADIAZOLE UREA DERIVATIVES<br/>[FR] UTILISATION DE DERIVES DE THIADIAZOLE-UREE
  申请人：MERCK PATENT GMBH

  公开号：WO2005085220A1

  公开（公告）日：2005-09-15

  Verwendung von Verbindungen der Formel (I) worin Art, Ar2 und Z die in Patentanspruch 1 angegebenen Bedeutungen haben, zur Prophylaxe und/oder Behandlung von Krankheiten bei denen die Hemmung, Regulierung und/oder Modulation der Signaltransduktion von Kinasen, insbesondere der RAF-Kinasen, eine Rolle spielt.

  使用公式（I）中Art，Ar2和Z具有专利权利要求1中指定的含义，用于预防和/或治疗那些需要抑制、调节和/或调控激酶信号传导，特别是RAF激酶的疾病。
• A Novel One-Pot, Two-Step Synthesis of Polycyclic Indoles via Tandem Intramolecular Hydroamidation/Palladium-Catalyzed Annulation
  作者：Jianxiu Liu、Yongda Zhang、Guisheng Li、Frank Roschangar、Vittorio Farina、Chris H. Senanayake、Bruce Z. Lu

  DOI：10.1002/adsc.201000288

  日期：2010.10.4

  A robust one-pot process has been developed for the synthesis of a variety of polycyclic indole skeletons via a consecutive sequence of hydroamidation and palladium-catalyzed annulation, from inexpensive 2-chloroanilines bearing tethered acetylenes.

  已经开发了一种鲁棒的一锅法，用于通过连续的加氢酰胺化和钯催化的环合反应，从廉价的带有支链乙炔的2-氯苯胺合成多环吲哚骨架。
• Urea Derivative
  申请人：Kurata Hitoshi

  公开号：US20070249620A1

  公开（公告）日：2007-10-25

  The present invention relates to a urea derivative or a pharmacologically acceptable salt thereof having an excellent DGAT inhibitory effect. A urea derivative having the formula: [wherein R 1 is a C 6 -C 10 aryl group which may be independently mono- to pentasubstituted by a group selected from Substituent Group a or others; R is a C 6 -C 10 aryl group which may be independently mono- to pentasubstituted by a group selected from Substituent Group a or others; E is a group having the formula (II) or the formula (III) (wherein R 3 is a hydrogen atom or others; R 4 and R 5 , which are the same or different, are a hydrogen atom or others; X and U, which are the same or different, are a group represented by the formula CH or others; m and n, which are the same or different, are I or another number) or others; and A is a group represented by the formula —NH—C(═O)— or others], or a pharmacologically acceptable salt thereof.

  本发明涉及一种具有出色DGAT抑制作用的脲衍生物或其药理学上可接受的盐。其中，该脲衍生物具有以下公式：[式中，R1是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；R是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；E是具有公式（II）或公式（III）的基团（其中，R3是氢原子或其他；R4和R5相同或不同，是氢原子或其他；X和U相同或不同，是由公式CH或其他表示的基团；m和n相同或不同，是I或其他数字）或其他；A是由公式—NH—C(═O)—或其他表示的基团]，或其药理学上可接受的盐。
• Novel Tetrahydroisoquinoline Compounds
  申请人：Uto Yoshikazu

  公开号：US20120202847A1

  公开（公告）日：2012-08-09

  The present invention relates to a compound or a pharmacologically acceptable salt thereof having an excellent DGAT inhibitory effect and feeding suppressant effect. The present invention provides trans-6-[3-(2,4-difluoro-phenyl)-ureido]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 4-carboxymethyl-cyclohexyl ester, trans-6-[3-(2-chloro-phenyl)-ureido]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 4-carboxymethyl-cyclohexyl ester, trans-6-[3-(2,3-difluoro-phenyl)-ureido]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 4-carboxymethyl-cyclohexyl ester, trans-6-[3-(2,5-difluoro-phenyl)-ureido]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 4-carboxymethyl-cyclohexyl ester, trans-6-[3-(2,6-difluoro-phenyl)-ureido]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid 4-carboxymethyl-cyclohexyl ester, or the like, or a pharmacologically acceptable salt thereof.

  本发明涉及一种具有出色的DGAT抑制作用和饱腹抑制作用的化合物或其药学上可接受的盐。本发明提供了trans-6-[3-(2,4-二氟苯基)-脲基]-3,4-二氢-1H-异喹啉-2-羧酸4-羧甲基环己基酯、trans-6-[3-(2-氯苯基)-脲基]-3,4-二氢-1H-异喹啉-2-羧酸4-羧甲基环己基酯、trans-6-[3-(2,3-二氟苯基)-脲基]-3,4-二氢-1H-异喹啉-2-羧酸4-羧甲基环己基酯、trans-6-[3-(2,5-二氟苯基)-脲基]-3,4-二氢-1H-异喹啉-2-羧酸4-羧甲基环己基酯、trans-6-[3-(2,6-二氟苯基)-脲基]-3,4-二氢-1H-异喹啉-2-羧酸4-羧甲基环己基酯等化合物或其药学上可接受的盐。