3-chloro-1-methyl-9H-pyrido[3,4-b]indole | 18203-05-9

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 哈马拉生物碱
• 英文名称: 3-chloro-1-methyl-9H-pyrido[3,4-b]indole
• 英文别名: 3-chloroharman；3-Chlor-harman；3-chloro-1-methyl-9H-β-carboline；3-Chloro-1-methyl-9h-pyrido[3,4-b]indole
• CAS: 18203-05-9
• 化学式: C₁₂H₉ClN₂
• 分子量: 216.67
• InChiKey: WWWFBDIJINPWKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  哈尔满碱 在 盐酸 、 sodium hypochlorite 作用下， 以 水 、 丙酮 为溶剂， 反应 0.08h， 生成 3-chloro-1-methyl-9H-pyrido[3,4-b]indole 、 8-chloro-1-methyl-9H-pyrido[3,4-b]indole 、 6-chloro-harmane
  参考文献：
  名称：

  Identification of co-mutagenic chlorinated harmans in final effluent from a sewage treatment plant

  摘要：

  Harman (1-methyl-9H-pyrido[3,4-b]indole) reacted readily with sodium hypochlorite in an aqueous medium to give the mono-chlorinated derivatives, which reportedly have greater co-mutagenic activity than harman in the presence of o-toluidine toward Salmonella typhimurium TA 98 with S9 mix. Mono-chlorinated harmans were detected by concentration using blue rayon (BR) and GC/MS analysis in the final effluent from a sewage treatment plant in Shizuoka, Japan. The amounts adsorbed for 24 h were 1-45 ng/g BR for mono-chlorinated harman and 110-730 ng/g BR for harman. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1383-5718(01)00132-2

文献信息

• Identification of co-mutagenic chlorinated harmans in final effluent from a sewage treatment plant
  作者：Hitoshi Fukazawa、Hidetsuru Matsushita、Yoshiyasu Terao

  DOI：10.1016/s1383-5718(01)00132-2

  日期：2001.4

  Harman (1-methyl-9H-pyrido[3,4-b]indole) reacted readily with sodium hypochlorite in an aqueous medium to give the mono-chlorinated derivatives, which reportedly have greater co-mutagenic activity than harman in the presence of o-toluidine toward Salmonella typhimurium TA 98 with S9 mix. Mono-chlorinated harmans were detected by concentration using blue rayon (BR) and GC/MS analysis in the final effluent from a sewage treatment plant in Shizuoka, Japan. The amounts adsorbed for 24 h were 1-45 ng/g BR for mono-chlorinated harman and 110-730 ng/g BR for harman. (C) 2001 Elsevier Science B.V. All rights reserved.