4-氯苯甲酯异氰酸 | 30280-44-5

• 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-氯苯甲酯异氰酸
• 中文别名: 4-氯苄基异氰酸酯
• 英文名称: 4-chlorobenzyl isocyanate
• 英文别名: 1-chloro-4-(isocyanatomethyl)benzene
• CAS: 30280-44-5
• 化学式: C₈H₆ClNO
• 分子量: 167.595
• InChiKey: OAXSVEFCBLZGCA-UHFFFAOYSA-N

物化性质

• 沸点：
  233-234 °C(lit.)
• 密度：
  1.265 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  11
• 可旋转键数：
  2
• 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：
  Xn
• 海关编码：
  2929109000
• WGK Germany：
  3
• 储存条件：
  存储时应放置在阴凉干燥处。

反应信息

• 作为反应物：
  描述：

  4-氯苯甲酯异氰酸 在 一水合肼 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 以75%的产率得到N-(4-chlorobenzyl)hydrazinecarboxamide
  参考文献：
  名称：

  ADDITIVE COMPOSITION FOR CULTURE MEDIUM, ADDITIVE COMPOUND FOR CULTURE MEDIUM, AND METHOD FOR CULTURE OF CELLS OR TISSUE USING SAME

  摘要：

  本发明提供一种含有由以下式（I）所表示的化合物或其盐的介质添加剂组合物： {其中每个符号如描述中所定义。}

  公开号：

  US20200165194A1
• 作为产物：
  描述：

  对氯苯乙酸 在 氯化亚砜 、 sodium azide 作用下， 以 甲苯 为溶剂， 反应 1.0h， 生成 4-氯苯甲酯异氰酸
  参考文献：
  名称：

  Synthesis, Selective Aldose Reductase Inhibitory Profile and Antihyperglycaemic Potential of Certain Parabanic Acid Derivatives

  摘要：

  描述了某些对二氨基甲酸衍生物1a-p的合成和醛糖还原酶抑制剖面。此外，研究了这些化合物的抗高血糖潜力。在这个系列中，最活跃的抑制剂是化合物1g、1p和10，它们在浓度为1 x 10−4时分别显示出36.6%、90%和91%的抑制活性。它们的IC50分别为2 x 10−6、7.5 x 10-8和5 x 10-8。化合物10表现出明显的抗高血糖效果。

  DOI：

  10.3797/scipharm.aut-01-204

文献信息

• [EN] DIARYL AND ARYLHETEROARYL UREA DERIVATIVES AS MODULATORS OF THE 5-HT2A SEROTONIN RECEPTOR USEFUL FOR THE PROPHYLAXIS AND TREATMENT OF DISORDERS RELATED THERTO<br/>[FR] DERIVES DE DIARYL ET ARYLHETEROARYL UREE UTILISES EN TANT QUE MODULATEURS DU RECEPTEUR DE LA SEROTONINE 5-HT2A UTILES POUR LA PROPHYLAXIE ET LE TRAITEMENT DE TROUBLES ASSOCIES A CE DERNIER
  申请人：ARENA PHARM INC

  公开号：WO2005012254A1

  公开（公告）日：2005-02-10

  The present invention relates to certain pyrazole derivatives of Formula (I) and pharmaceutical compositions thereof that modulate the activity of the 5-HT2A serotonin receptor. Compounds and pharmaceutical compositions thereof are directed to methods useful in the prophylaxis or treatment of platelet aggreagation, coronary artery disease, myocardial infarction, transient ischemic attack, angina, stroke, atrial fibrillation, reducing the risk of blood clot formation, asthma or symptoms thereof, agitation or a symptom, behavioral disorders, drug induced psychosis, excitative psychosis, Gilles de la Tourette's syndrome, manic disorder, organic or NOS psychosis, psychotic disorder, psychosis, acute schizophrenia, chronic schizophrenia, NOS schizophrenia and related disorders, and sleep disorders, sleep disorders, diabetic-related disorders and the like. The present invention also relates to the method of prophylaxis or treatment of 5-HT2A serotonin receptor mediated disorders in combination with a dopamine D2 receptor antagonist such as haloperidol, administered separately or together.

  本发明涉及某些Formula (I)的吡唑衍生物及其药物组合物，可调节5-HT2A 5-羟色胺受体的活性。该类化合物及其药物组合物用于预防或治疗血小板聚集、冠状动脉疾病、心肌梗死、短暂性缺血性发作、心绞痛、中风、心房颤动、减少血凝块形成风险、哮喘或其症状、激动或症状、行为障碍、药物诱导的精神病、兴奋性精神病、吉尔·德·拉·图雷特综合征、躁狂症、器质性或NOS精神病、精神病性障碍、精神病、急性精神分裂症、慢性精神分裂症、NOS精神分裂症及相关疾病、睡眠障碍、睡眠障碍、糖尿病相关疾病等的方法。本发明还涉及预防或治疗5-HT2A 5-羟色胺受体介导的疾病的方法，结合多巴胺D2受体拮抗剂如氟哌啶醇，分别或联合给药。
• Matrix metalloproteinase inhibitors
  申请人：——

  公开号：US20030078276A1

  公开（公告）日：2003-04-24

  Compounds are provided that bind allosterically to the catalytic domain of MMP-13 and comprise a hydrophobic group, first and second hydrogen bond acceptors and at least one, and preferably both, of a third hydrogen bond acceptor and a second hydrophobic group. Cartesian coordinates for centroids of the above features are defined in the specification. When the ligand binds to MMP-13, the first, second and third (when present) hydrogen bond acceptors bond respectively with Thr245, Thr 247 and Met 253, the first hydrophobic group locates within the S1′ channel of MMP-13 and the second hydrophobic group (when present) is relatively open to solvent. The compounds specifically inhibit the matrix metalloproteinase-13 enzyme and thus are useful for treating diseases resulting from tissue breakdown, such as heart disease, multiple sclerosis, arthritis, atherosclerosis, and osteoporosis.

  提供了一些与MMP-13的催化结构域发生变构结合的化合物，包括一个疏水基团，第一和第二氢键受体，以及至少一个，最好是两个，第三氢键受体和第二疏水基团。上述特征的质心的笛卡尔坐标在说明书中定义。当配体与MMP-13结合时，第一、第二和第三（存在时）氢键受体分别与Thr245、Thr247和Met253结合，第一个疏水基团位于MMP-13的S1'通道内，第二疏水基团（存在时）相对于溶剂是开放的。这些化合物特异性地抑制基质金属蛋白酶-13酶，因此可用于治疗由组织分解引起的疾病，如心脏病、多发性硬化症、关节炎、动脉粥样硬化和骨质疏松症。
• Substituted pyrimid-2-ones, the salts thereof, processes for their
  申请人：Nyegaard & Co. A/S

  公开号：US04478839A1

  公开（公告）日：1984-10-23

  Compounds of general formula: ##STR1## (wherein X represents a halogen atom or a trifluoromethyl group; R.sup.1 and R.sup.2, which may be the same or different, each represents a hydrogen atom, or a C.sub.1-4 alkyl group, and R.sup.3 represents a hydrogen atom or a C.sub.1-5 saturated or unsaturated, straight or branched acyclic aliphatic group; a C.sub.3-8 saturated or unsaturated cyclic aliphatic group; a heterocyclic substituted aliphatic group; an araliphatic group; or a heterocyclic or carbocyclic aryl group; any of said groups optionally carrying one or more substituents selected from halogen, oxo, hydroxy, mercapto, C.sub.1-4 alkyl, C.sub.1-4 alkoxy, C.sub.1-4 alkanoyloxy and amino) and, where an acidic or basic group is present, physiologically compatible salts thereof have been found to be of use in combating abnormal cell proliferation. The compounds of formula I may be prepared by reaction of a 5-halo- or 5-trifluoromethyl-pyrimidin-2-one with an appropriate isocyanate.

  通用公式化合物：##STR1##（其中X代表卤素原子或三氟甲基基团；R.sup.1和R.sup.2，可以相同也可以不同，每个代表氢原子，或C.sub.1-4烷基基团，R.sup.3代表氢原子或C.sub.1-5饱和或不饱和，直链或支链脂肪族基团；C.sub.3-8饱和或不饱和环状脂肪族基团；杂环取代脂肪族基团；芳基脂肪族基团；或杂环或碳环芳基基团；所述基团中的任何一个可选地携带来自卤素、氧代、羟基、巯基、C.sub.1-4烷基、C.sub.1-4烷氧基、C.sub.1-4酰氧基和氨基的一个或多个取代基），并且，在存在酸性或碱性基团时，已发现其生理相容盐可用于对抗异常细胞增殖。公式I的化合物可通过5-卤或5-三氟甲基嘧啶-2-酮与适当异氰酸酯的反应制备。
• 3-Phenyl-pyrazole derivatives as modulators of the 5-HT2a serotonin receptor useful for the treatment of disorders related thereto
  申请人：Teegarden Bradley

  公开号：US20070207994A1

  公开（公告）日：2007-09-06

  The present invention relates to certain 3-phenyl-pyrazole derivatives of Formula (Ia) and pharmaceutical compositions thereof that modulate the activity of the 5-HT 2A serotonin receptor. Compounds and pharmaceutical compositions thereof are directed to methods useful in the treatment of platelet aggreagation, coronary artery disease, myocardial infarction, transient ischemic attack, angina, stroke, atrial fibrillation, reducing the risk of blood clot formation, asthma or symptoms thereof, agitation or a symptom, behavioral disorders, drug induced psychosis, excitative psychosis, Gilles de la Tourette's syndrome, manic disorder, organic or NOS psychosis, psychotic disorder, psychosis, acute schizophrenia, chronic schizophrenia, NOS schizophrenia and related disorders, and sleep disorders, sleep disorders, diabetic-related disorders, progressive multifocal leukoencephalopathy and the like. The present invention also relates to the methods for the treatment of 5-HT 2A serotonin receptor mediated disorders in combination with other pharmaceutical agents administered separately or together.

  本发明涉及某些3-苯基-吡唑衍生物，其具有公式(Ia)和调节5-HT2A血清素受体活性的药物组合物。这些化合物及其药物组合物用于治疗血小板聚集、冠状动脉疾病、心肌梗死、短暂性脑缺血发作、心绞痛、中风、房颤、降低血块形成风险、哮喘或其症状、激动或症状、行为障碍、药物诱导的精神病、兴奋性精神病、抽动秽语综合征、躁狂症、有机或NOS精神病、精神疾病、急性精神分裂症、慢性精神分裂症、NOS精神分裂症及相关障碍，以及睡眠障碍、糖尿病相关障碍、进行性多灶性脑白质病等。本发明还涉及与其他药物一起或分别给药治疗5-HT2A血清素受体介导的疾病的方法。
• Piperazine derivatives and their use as anti-inflammatory agents
  申请人：Schering Aktiengesellschaft

  公开号：US06207665B1

  公开（公告）日：2001-03-27

  This invention is directed to acyl piperazine derivatives of formula (Ia): wherein R1a, R2, R3, R4, R5 and R6 are defined herein, which are useful as anti-inflammatory agents. This invention is also directed to other acyl piperazine derivatives, pharmaceutical compositions containing the compounds of the invention, and methods of using the compounds to treat inflammatory disorders in humans.

  本发明涉及式(Ia)的酰基哌嗪衍生物： 其中R1a，R2，R3，R4，R5和R6按本发明定义，它们可用作抗炎剂。本发明还涉及其他的酰基哌嗪衍生物、含有本发明化合物的药物组合物，以及使用这些化合物治疗人类炎症疾病的方法。