4-溴-3-甲基异硫氰酸苯酯 | 71672-88-3

• 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: 4-溴-3-甲基异硫氰酸苯酯
• 英文名称: 4-bromo-3-methylbenzeneisothiocyanate
• 英文别名: 4-Bromo-3-methylphenyl isothiocyanate；1-bromo-4-isothiocyanato-2-methylbenzene
• CAS: 71672-88-3
• 化学式: C₈H₆BrNS
• mdl: MFCD00046804
• 分子量: 228.112
• InChiKey: RXWYFLRAEYPAIV-UHFFFAOYSA-N

物化性质

• 密度：
  1,53 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险类别码：
  R20/21/22,R36/37/38
• 危险品运输编号：
  UN 2811
• 海关编码：
  2930909090
• 安全说明：
  S26,S36/37/39

反应信息

• 作为反应物：
  描述：

  4-溴-3-甲基异硫氰酸苯酯 、 2-氨基-6-氯苯酚 在 双氧水 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 N-(4-bromo-3-methylphenyl)-7-chlorobenzo[d]oxazol-2-amine
  参考文献：
  名称：

  Substituted 4-amino-1H-pyrazolo[3,4-d]pyrimidines as multi-targeted inhibitors of insulin-like growth factor-1 receptor (IGF1R) and members of ErbB-family receptor kinases

  摘要：

  This Letter describes the lead discovery, optimization, and biological characterization of a series of substituted 4-amino-1H-pyrazolo[3,4-d]pyrimidines as potent inhibitors of IGF1R, EGFR, and ErbB2. The leading compound 11 showed an IGF1R IC50 of 12 nM, an EGFR (L858R) IC50 of 31 nM, and an ErbB2 IC50 of 11 nM, potent activity in cellular functional and anti-proliferation assays, as well as activity in an in vivo pharmacodynamic assay. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.052

文献信息

• Substituted benzazoles and methods of their use as inhibitors of Raf kinase
  申请人：——

  公开号：US20040122237A1

  公开（公告）日：2004-06-24

  New substituted benz-azole compounds, compositions and methods of inhibition of Raf kinase activity in a human or animal subject are provided. The new compounds compositions may be used either alone or in combination with at least one additional agent for the treatment of a Raf kinase mediated disorder, such as cancer.

  提供了新的替代苯唑化合物、组合物和抑制人类或动物主体中Raf激酶活性的方法。这些新化合物组合物可以单独使用，也可以与至少一种额外药物结合，用于治疗由Raf激酶介导的疾病，如癌症。
• Substituted benz-azoles and methods of their use as inhibitors of Raf kinase
  申请人：——

  公开号：US20040087626A1

  公开（公告）日：2004-05-06

  New substituted benz-azole compounds, compositions and methods of inhibition of Raf kinase activity in a human or animal subject are provided. The new compounds compositions may be used either alone or in combination with at least one additional agent for the treatment of a Raf kinase mediated disorder, such as cancer.

  提供了新的取代苯并咪唑化合物、组合物和抑制人类或动物主体中Raf激酶活性的方法。这些新的化合物组合物可以单独使用或与至少一种其他药物联合使用，用于治疗Raf激酶介导的疾病，如癌症。
• Organosulfur inhibitors of tyrosine phosphatases
  申请人：Wang Jing

  公开号：US20050065118A1

  公开（公告）日：2005-03-24

  Organosulfur modulators of tyrosine phosphatases and their use in the treatment of disease are disclosed.

  本发明揭示了酚磷酸酶的有机硫调节剂及其在治疗疾病中的应用。
• Inhibitors of Diacylglycerol O-acyltransferase Type 1 Enzyme
  申请人：Judd Andrew S.

  公开号：US20080312282A1

  公开（公告）日：2008-12-18

  The present invention relates to compounds of formula (I): wherein Q, G 1 , G 2 , and G 3 , are defined herein. Pharmaceutical compositions and methods for treating DGAT- 1 related diseases or conditions are also disclosed.

  本发明涉及式(I)的化合物：其中Q，G1，G2和G3在此定义。还公开了用于治疗DGAT-1相关疾病或病状的药物组合物和方法。
• SUBSTITUTED BENZ-AZOLES AND METHODS OF THEIR USE AS INHIBITORS OF RAF KINASE
  申请人：Amiri Payman

  公开号：US20100196368A1

  公开（公告）日：2010-08-05

  New substituted benz-azole compounds, compositions and methods of inhibition of Raf kinase activity in a human or animal subject are provided. The new compounds compositions may be used either alone or in combination with at least one additional agent for the treatment of a Raf kinase mediated disorder, such as cancer.

  本发明提供了新的取代苯并唑化合物、组合物和抑制人类或动物主体中Raf激酶活性的方法。新的化合物组成物可以单独使用或与至少一种其他药物联合使用，用于治疗Raf激酶介导的疾病，如癌症。

表征谱图