phenyl(p-tolyl)carbamic acid chloride | 55240-34-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: phenyl(p-tolyl)carbamic acid chloride
• 英文别名: phenyl(p-tolyl)carbamic chloride；N-(4-methylphenyl)-N-phenylcarbamoyl chloride
• CAS: 55240-34-1
• 化学式: C₁₄H₁₂ClNO
• 分子量: 245.708
• InChiKey: BNUXPPSSOFGCDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  20.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  phenyl(p-tolyl)carbamic acid chloride 、 dimethylsulfoxonium methylide 以 四氢呋喃 为溶剂， 以1.957 g的产率得到2-(dimethyl(oxo)-λ⁶-sulfaneylidene)-N-phenyl-N-(p-tolyl)acetamide
  参考文献：
  名称：

  High‐Throughput Experimentation and Machine Learning‐Assisted Optimization of Iridium‐Catalyzed Cross‐Dimerization of Sulfoxonium Ylides

  摘要：

  摘要 介绍了一种结合高通量实验（HTE）和机器学习（ML）技术的新颖而便捷的方法，该方法首次通过铱催化实现了磺鎓酰化物的选择性交叉二聚。该研究以良好的产率和较高的立体选择性合成了多种有价值的酰胺、酮、酯和 N-杂环取代的不对称 E-烯。这种温和的方法避免了重氮化合物的使用，具有操作简单、步骤经济性高、化学选择性和官能团兼容性好的特点。结合实验和计算研究，确定了一种酰胺基磺酰亚胺作为碳烯前体。此外，还对反应空间（600 个反应）进行了全面探索，并构建了一个用于预测反应产率的机器学习模型。

  DOI：

  10.1002/anie.202313638
• 作为产物：
  描述：

  光气 、 4-甲基-N-苯基苯胺 生成 phenyl(p-tolyl)carbamic acid chloride
  参考文献：
  名称：

  FR2234293

  摘要：

  公开号：

文献信息

• MODULATORS OF THE PROSTACYCLIN (PGI2) RECEPTOR USEFUL FOR THE TREATMENT OF DISORDERS RELATED THERETO
  申请人：Tran Thuy-Anh

  公开号：US20110053958A1

  公开（公告）日：2011-03-03

  The present invention relates to amide derivatives of Formula (XIIIa) and pharmaceutical compositions thereof that modulate the activity of the PGI2 receptor. Compounds of the present invention and pharmaceutical compositions thereof are directed to methods useful in the treatment of: pulmonary arterial hypertension (PAH); idiopathic PAH; familial PAH; PAH associated with a collagen vascular disease, a congenital heart disease, portal hypertension, HIV infection, ingestion of a drug or toxin, hereditary hemorrhagic telangiectasia, splenectomy, pulmonary veno-occlusive disease (PVOD) or pulmonary capillary hemangiomatosis (PCH); PAH with significant venous or capillary involvement; platelet aggregation; coronary artery disease; myocardial infarction; transient ischemic attack; angina; stroke; ischemia-reperfusion injury; restenosis; atrial fibrillation; blood clot formation in an angioplasty or coronary bypass surgery individual or in an individual suffering from atrial fibrillation; atherosclerosis; atherothrombosis; asthma or a symptom thereof; a diabetic-related disorder such as diabetic peripheral neuropathy, diabetic nephropathy or diabetic retinopathy; glaucoma or other disease of the eye with abnormal intraocular pressure; hypertension; inflammation; psoriasis; psoriatic arthritis; rheumatoid arthritis; Crohn's disease; transplant rejection; multiple sclerosis; systemic lupus erythematosus (SLE); ulcerative colitis; ischemia-reperfusion injury; restenosis; atherosclerosis; acne; type 1 diabetes; type 2 diabetes; sepsis; and chronic obstructive pulmonary disorder (COPD).

  本发明涉及式（XIIIa）的酰胺衍生物及其药物组合物，其调节PGI2受体的活性。本发明的化合物和药物组合物针对以下治疗方法有用：肺动脉高压（PAH）；特发性PAH；家族性PAH；与胶原血管病、先天性心脏病、门静脉高压、HIV感染、药物或毒素摄入、遗传性出血性毛细血管扩张症、脾切除、肺静脉闭塞病（PVOD）或肺毛细血管瘤病（PCH）相关的PAH；有显著静脉或毛细血管参与的PAH；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；缺血再灌注损伤；再狭窄；心房颤动；血栓形成在冠状动脉成形术或冠状动脉搭桥手术个体中或在患有心房颤动的个体中；动脉粥样硬化；动脉粥样硬化性血栓形成；哮喘或其症状；糖尿病相关疾病，如糖尿病性周围神经病、糖尿病性肾病或糖尿病性视网膜病变；青光眼或其他眼部异常内压疾病；高血压；炎症；银屑病；银屑病性关节炎；类风湿性关节炎；克罗恩病；移植排斥；多发性硬化症；系统性红斑狼疮（SLE）；溃疡性结肠炎；缺血再灌注损伤；再狭窄；动脉粥样硬化；痤疮；1型糖尿病；2型糖尿病；败血症；慢性阻塞性肺疾病（COPD）。
• Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto
  申请人：Arena Pharmaceuticals, Inc.

  公开号：US10668033B2

  公开（公告）日：2020-06-02

  The present invention relates to amide derivatives of Formula (XIIIa) and pharmaceutical compositions thereof that modulate the activity of the PGI2 receptor. Compounds of the present invention and pharmaceutical compositions thereof are directed to methods useful in the treatment of: Pulmonary arterial hypertension (PAH); idiopathic PAH; familial PAH; PAH associated with a collagen vascular disease, a congenital heart disease, portal hypertension, HIV infection, ingestion of a drug or toxin, hereditary hemorrhagic telangiectasia, splenectomy, pulmonary veno-occlusive disease (PVOD) or pulmonary capillary hemangiomatosis (PCH); PAH with significant venous or capillary involvement; platelet aggregation; coronary artery disease; myocardial infarction; transient ischemic attack, angina; stroke; ischemia-reperfusion injury; restenosis; atrial fibrillation; blood clot formation in an angioplasty or coronary bypass surgery individual or in an individual suffering from atrial fibrillation; atherosclerosis; atherothrombosis; asthma or a symptom thereof; a diabetic-related disorder such as diabetic peripheral neuropathy, diabetic nephropathy or diabetic retinopathy; glaucoma or other disease of the eye with abnormal intraocular pressure; hypertension; inflammation; psoriasis; psoriatic arthritis; rheumatoid arthritis; Crohn's disease; transplant rejection; multiple sclerosis; systemic lupus erythematosus (SLE); ulcerative colitis; ischemia-reperfusion injury; restenosis; atherosclerosis; acne; type 1 diabetes; type 2 diabetes; sepsis; and chronic obstructive pulmonary disorder (COPD).

  本发明涉及可调节 PGI2 受体活性的式 (XIIIa) 酰胺衍生物及其药物组合物。本发明的化合物及其药物组合物用于治疗以下疾病的方法：肺动脉高压 (PAH)；特发性 PAH；家族性 PAH；与胶原血管疾病、先天性心脏病、门静脉高压、HIV 感染、摄入药物或毒素、遗传性出血性毛细血管扩张症、脾切除术、肺静脉闭塞性疾病 (PVOD) 或肺毛细血管血管瘤病 (PCH) 相关的 PAH；严重累及静脉或毛细血管的 PAH；血小板聚集；冠状动脉疾病；心肌梗塞；短暂性脑缺血发作、心绞痛；中风；缺血再灌注损伤；再狭窄；心房颤动；血管成形术或冠状动脉搭桥术患者或心房颤动患者血栓形成；动脉粥样硬化；动脉粥样硬化性血栓形成；哮喘或其症状；糖尿病相关疾病，如糖尿病周围神经病变、糖尿病肾病或糖尿病视网膜病变；青光眼或其他眼内压异常的眼部疾病；高血压；炎症；银屑病；银屑病关节炎；类风湿性关节炎、克罗恩病、移植排斥反应、多发性硬化症、系统性红斑狼疮 (SLE)、溃疡性结肠炎、缺血再灌注损伤、血管再狭窄、动脉粥样硬化、痤疮、1 型糖尿病、2 型糖尿病、败血症和慢性阻塞性肺病 (COPD)。
• Modulators of the prostacyclin (PG12) receptor useful for the treatment of disorders related thereto
  申请人：Arena Pharmaceuticals, Inc.

  公开号：EP2857015B1

  公开（公告）日：2021-05-05
• US8895776B2
  申请人：——

  公开号：US8895776B2

  公开（公告）日：2014-11-25
• FR2234293
  申请人：——

  公开号：——

  公开（公告）日：——