2-chloro-4-(isoprpylamino)-6-(carboxypenthylamino)-s-triazine | 98849-84-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-chloro-4-(isoprpylamino)-6-(carboxypenthylamino)-s-triazine
• 英文别名: Hexanoic acid, 6-((4-chlro-6-((1-methylethyl)amino)-1,3,5-triazin-2-yl)amino)-；6-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
• CAS: 98849-84-4
• 化学式: C₁₂H₂₀ClN₅O₂
• 分子量: 301.776
• InChiKey: YKTIZYKGPPDSAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  20
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  100
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  甲醇 、 2-chloro-4-(isoprpylamino)-6-(carboxypenthylamino)-s-triazine 在 sodium methylate 作用下， 反应 5.0h， 以79%的产率得到6-{4-methoxy-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl}aminohexanoic acid
  参考文献：
  名称：

  Development of an Enzyme-Linked Immunosorbent Assay for the Detection of Hydroxytriazines

  摘要：

  Hydroxytriazines are environmental decomposition products of s-triazine herbicides. Enzyme-linked immunosorbent assays (ELISAs) in various formats for the detection of hydroxypropazine, hydroxyatrazine, and hydroxysimazine were developed. 6-{4-Methoxy-6-[(1-methylethyl)amino]1,3,5-triazin-2-yl}aminohexanoic acid was used as the immunizing hapten. One of the resulting ELISAs has IC50 values of 0.002, 0.004, and 0.017 mu M (0.4, 0.8, and 3.1 ppb) for hydroxypropazine, hydroxyatrazine, and hydroxysimazine, respectively. This ELISA utilizes a coated antigen format with a simazine-mercaptopropanoic acid hapten conjugated to conalbumin as the coating antigen. The assay parameters are unchanged at pH values between 5.0 and 8.0 and at ionic strengths from 0.13 to 1.0 M phosphate-buffered saline. Methanol does not affect the assay up to 13%, whereas acetonitrile and acetone cause a decrease of sensitivity at 3.1%. Groundwater fortified with hydroxyatrazine was analyzed according to this method. Good correlations with spike levels were observed, making this assay potentially valuable for the screening of groundwater samples containing parts per trillion levels of hydroxytriazine contamination.

  DOI：

  10.1021/jf960164s