2-甲氧基-4-吡咯烷-1-基-苯甲醛 | 96649-00-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 中文名称: 2-甲氧基-4-吡咯烷-1-基-苯甲醛
• 英文名称: 2-methoxy-4-(1-pyrrolidinyl)benzaldehyde
• 英文别名: 2-Methoxy-4-pyrrolidin-1-yl-benzaldehyde；2-methoxy-4-pyrrolidin-1-ylbenzaldehyde
• CAS: 96649-00-2
• 化学式: C₁₂H₁₅NO₂
• mdl: MFCD04219125
• 分子量: 205.257
• InChiKey: FKOMMOONHLWVTE-UHFFFAOYSA-N

物化性质

• 熔点：
  113-114 °C(Solv: isopropyl ether (108-20-3))
• 沸点：
  374.5±32.0 °C(Predicted)
• 密度：
  1.142±0.06 g/cm3(Predicted)
• 溶解度：
  29 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  氰乙酸 、 2-甲氧基-4-吡咯烷-1-基-苯甲醛 在 哌啶 作用下， 以 乙腈 为溶剂， 生成 (E)-2-cyano-3-(2-methoxy-4-(pyrrolidin-1-yl)phenyl)acrylic acid
  参考文献：
  名称：

  Monocarboxylate Transporter 1 Inhibitors as Potential Anticancer Agents

  摘要：

  Potent monocarboxylate transporter I inhibitors (MCTI) have been developed based on alpha-cyano-4-hydroxycinnamic acid template. Structure-activity relationship studies demonstrate that the introduction of p-N, N-dialkyl/diaryl, and o-methoxy groups into cyanocinnamic acid has maximal MCT1 inhibitory activity. Systemic toxicity studies in healthy ICR mice with few potent MCTI inhibitors indicate normal body weight gains in treated animals. In vivo tumor growth inhibition studies in colorectal adenocarcinoma (WiDr cell line) in nude mice xenograft models establish that compound 27 exhibits single agent activity in inhibiting the tumor growth.

  DOI：

  10.1021/acsmedchemlett.5b00049
• 作为产物：
  描述：

  邻甲氧基苯胺 在 四丁基溴化铵 、 sodium stearate 、 potassium carbonate 、 三氯氧磷 作用下， 以 乙醇 、 水 为溶剂， 生成 2-甲氧基-4-吡咯烷-1-基-苯甲醛
  参考文献：
  名称：

  Monocarboxylate Transporter 1 Inhibitors as Potential Anticancer Agents

  摘要：

  Potent monocarboxylate transporter I inhibitors (MCTI) have been developed based on alpha-cyano-4-hydroxycinnamic acid template. Structure-activity relationship studies demonstrate that the introduction of p-N, N-dialkyl/diaryl, and o-methoxy groups into cyanocinnamic acid has maximal MCT1 inhibitory activity. Systemic toxicity studies in healthy ICR mice with few potent MCTI inhibitors indicate normal body weight gains in treated animals. In vivo tumor growth inhibition studies in colorectal adenocarcinoma (WiDr cell line) in nude mice xenograft models establish that compound 27 exhibits single agent activity in inhibiting the tumor growth.

  DOI：

  10.1021/acsmedchemlett.5b00049

文献信息

• [EN] RORγT INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF<br/>[FR] INHIBITEUR DE RORγT, SON PROCÉDÉ DE PRÉPARATION ET SON UTILISATION<br/>[ZH] RORγt抑制剂及其制备方法和用途
  申请人：DONGGUAN HEC NEW DRUG R&D CO LTD

  公开号：WO2021139599A1

  公开（公告）日：2021-07-15

  涉及药物技术领域，具体涉及RORγt抑制剂及其制备方法和用途。还涉及包含所述化合物的药物组合物，制备该药物组合物的方法，以及所述化合物或药物组合物在治疗或预防哺乳动物，特别是人类的由RORγt介导的癌症、炎症或自身免疫疾病的用途。
• Effect of different dialkylamino groups on the regioselectivity of lithiation of O-protected 3-(dialkylamino)phenols
  作者：Maria Skowronska-Ptasinska、Willem Verboom、David N. Reinhoudt

  DOI：10.1021/jo00215a020

  日期：1985.7
• SKOWRONSKA-PTASINSKA, M.;VERBOOM, W.;REINHOUDT, D. N., J. ORG. CHEM., 1985, 50, N 15, 2690-2698
  作者：SKOWRONSKA-PTASINSKA, M.、VERBOOM, W.、REINHOUDT, D. N.

  DOI：——

  日期：——
• Monocarboxylate Transporter 1 Inhibitors as Potential Anticancer Agents
  作者：Shirisha Gurrapu、Sravan K. Jonnalagadda、Mohammad A. Alam、Grady L. Nelson、Mary G. Sneve、Lester R. Drewes、Venkatram R. Mereddy

  DOI：10.1021/acsmedchemlett.5b00049

  日期：2015.5.14

  Potent monocarboxylate transporter I inhibitors (MCTI) have been developed based on alpha-cyano-4-hydroxycinnamic acid template. Structure-activity relationship studies demonstrate that the introduction of p-N, N-dialkyl/diaryl, and o-methoxy groups into cyanocinnamic acid has maximal MCT1 inhibitory activity. Systemic toxicity studies in healthy ICR mice with few potent MCTI inhibitors indicate normal body weight gains in treated animals. In vivo tumor growth inhibition studies in colorectal adenocarcinoma (WiDr cell line) in nude mice xenograft models establish that compound 27 exhibits single agent activity in inhibiting the tumor growth.