2-[(4-methoxy)phenyl[14C]methylthio]aniline

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-[(4-methoxy)phenyl[14C]methylthio]aniline
• 英文别名: 2-[(4-methoxyphenyl)(114C)methylsulfanyl]aniline
• 化学式: C₁₄H₁₅NOS
• 分子量: 247.334
• InChiKey: RRXXUNAAMIXQAP-HRVHXUPCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  60.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  异丁氧基乙酰氯 、 2-[(4-methoxy)phenyl[14C]methylthio]aniline 以 吡啶 为溶剂， 反应 3.0h， 以99%的产率得到2'-[(4-methoxy)phenyl[14C]methylthio]-2-(2-methylpropoxy)acetanilide
  参考文献：
  名称：

  Synthesis of N-[2-(2-methylpropoxy)ethyl]-N-{2-[(4-methoxy) phenylmethylthio]phenyl}-1-pyrrolidineethanamine (E)-2-butenedioate (1:1) salt (CERM 12816): a potential anti-anginal drug

  摘要：

  GERM 12816, which was required for metabolic studies, was labelled with [C-14] in the methylene carbon of the benzyl group. This involved eight steps starting from barium [C-14] carbonate and 4-methoxyphenylmagnesium bromide, with a 20% overall yield. The specific activity was 208 MBq mmol(-1) (5.6 mCi mmol(-1)).

  DOI：

  10.1002/(sici)1099-1344(199803)41:3<181::aid-jlcr68>3.0.co;2-8
• 作为产物：
  描述：

  2-氨基苯硫醇 、 4-methoxyphenyl[14C]methyl chloride 在 sodium hydroxide 、 adogen 464 作用下， 以 水 、 甲苯 为溶剂， 反应 6.0h， 以73%的产率得到2-[(4-methoxy)phenyl[14C]methylthio]aniline
  参考文献：
  名称：

  Synthesis of N-[2-(2-methylpropoxy)ethyl]-N-{2-[(4-methoxy) phenylmethylthio]phenyl}-1-pyrrolidineethanamine (E)-2-butenedioate (1:1) salt (CERM 12816): a potential anti-anginal drug

  摘要：

  GERM 12816, which was required for metabolic studies, was labelled with [C-14] in the methylene carbon of the benzyl group. This involved eight steps starting from barium [C-14] carbonate and 4-methoxyphenylmagnesium bromide, with a 20% overall yield. The specific activity was 208 MBq mmol(-1) (5.6 mCi mmol(-1)).

  DOI：

  10.1002/(sici)1099-1344(199803)41:3<181::aid-jlcr68>3.0.co;2-8

文献信息

• Synthesis of N-[2-(2-methylpropoxy)ethyl]-N-{2-[(4-methoxy) phenylmethylthio]phenyl}-1-pyrrolidineethanamine (E)-2-butenedioate (1:1) salt (CERM 12816): a potential anti-anginal drug
  作者：Emmanuelle Mounetou、Claude Poisson、André Monteil、Jean-Claude Madelmont

  DOI：10.1002/(sici)1099-1344(199803)41:3<181::aid-jlcr68>3.0.co;2-8

  日期：1998.3

  GERM 12816, which was required for metabolic studies, was labelled with [C-14] in the methylene carbon of the benzyl group. This involved eight steps starting from barium [C-14] carbonate and 4-methoxyphenylmagnesium bromide, with a 20% overall yield. The specific activity was 208 MBq mmol(-1) (5.6 mCi mmol(-1)).