2-valeramidoisonicotinic acid | 174482-94-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-valeramidoisonicotinic acid
• 英文别名: 2-(Pentanoylamino)pyridine-4-carboxylic acid
• CAS: 174482-94-1
• 化学式: C₁₁H₁₄N₂O₃
• 分子量: 222.244
• InChiKey: FLTIDLOZGOLNKF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  79.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  ethyl 2-valeramidoisonicotinate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 2-valeramidoisonicotinic acid
  参考文献：
  名称：

  Benzene derivatives and pharmaceutical composition

  摘要：

  一种化学式为(I)的苯衍生物：其中R.sup.1是氢，C.sub.1-6-烷基，C.sub.1-6-卤代烷基，-NH.sub.2，-NHR.sup.21；R.sup.2是羟基，-OR.sup.22，三至七元饱和环脂肪族氨基，可选地由一个或多个氮、氧或硫原子中断，-NHR.sup.23，-N(R.sup.24).sub.2，-NH.sub.2；R.sup.4是氢，C.sub.1-6-烷基，或-C(.dbd.O)R.sup.25；R.sup.7是-CO-，-SO.sub.2-；R.sup.8是-CO-，单键；R.sup.12是-R.sup.11-R.sup.5；R.sup.11是-N(R.sup.5)-，-NH-，-O-，-N(R.sup.26)-，-N(C(.dbd.O)R.sup.27)-，-N(C(.dbd.O)NH.sub.2)-，-N(C(.dbd.O)NHR.sup.28)-；R.sup.13是氢，C.sub.1-6-烷基，C.sub.1-6-卤代烷基，-NHC(.dbd.O)(CH.sub.2).sub.mC.sub.6H.sub.5，-NHC(.dbd.O)R.sup.29，-NHC(.dbd.O)CH(C.sub.6H.sub.5).sub.2，-NH.sub.2，-NHR.sup.30，-(CH.sub.2).sub.nC.sub.6H.sub.5；Z是C，CH，N；A是CH，N；R.sup.5是氢，-CH.sub.2C.sub.6H.sub.4COOH，-CH.sub.2C.sub.6H.sub.4COOR.sup.31，-CH.sub.2C.sub.6H.sub.4OH，-CH.sub.2C.sub.6H.sub.4OR.sup.32，-CH.sub.2C.sub.6H.sub.4NH.sub.2，-CH.sub.2C.sub.6H.sub.4N(R.sup.33).sub.2，-CH.sub.2C.sub.6H.sub.4-唑，-CH.sub.2C.sub.6H.sub.4NHR.sup.34，-CH.sub.2C.sub.6H.sub.4C.sub.6H.sub.4R.sup.14；R.sup.14是唑，-COOH；R.sup.21到R.sup.34独立地是C.sub.1-6-烷基或C.sub.1-6-卤代烷基；m为0至6；n为0至6；t为0或1，但当Z为N时，R.sup.5是氢，-CH.sub.2C.sub.6H.sub.4COOH，-CH.sub.2C.sub.6H.sub.4COOR.sup.31，-CH.sub.2C.sub.6H.sub.4OH，-CH.sub.2C.sub.6H.sub.4OR.sup.32，-CH.sub.2C.sub.6H.sub.4NH.sub.2，-CH.sub.2C.sub.6H.sub.4N(R.sup.33).sub.2，-CH.sub.2C.sub.6H.sub.4-唑，或-CH.sub.2C.sub.6H.sub.4NHR.sup.34，或其盐，以及包括所述苯衍生物或其药学上可接受的盐的药物组合物和药学上可接受的载体。

  公开号：

  US05696118A1

文献信息

• Benzene derivatives and pharmaceutical composition
  申请人：Kureha Chemical Industry Co., Ltd.

  公开号：US05696118A1

  公开（公告）日：1997-12-09

  A benzene derivative of the formula (I): ##STR1## wherein R.sup.1 is hydrogen, C.sub.1-6 -alkyl, C.sub.1-6 -haloalkyl, --NH.sub.2, --NHR.sup.21 ; R.sup.2 is hydroxyl, --OR.sup.22, three- to seven-membered saturated cycloaliphatic amino optionally interrupted by one or more nitrogen, oxygen or sulfur atoms, --NHR.sup.23, --N(R.sup.24).sub.2, --NH.sub.2 ; R.sup.4 is hydrogen, C.sub.1-6 -alkyl, or --C(.dbd.O)R.sup.25 ; R.sup.7 is --CO--, --SO.sub.2 --; R.sup.8 is --CO--, single bond; R.sup.12 is --R.sup.11 --R.sup.5 ; R.sup.11 is --N(R.sup.5)--, --NH--, --O--, --N(R.sup.26)--, --N(C(.dbd.O)R.sup.27)--, --N(C(.dbd.O)NH.sub.2)--, --N(C(.dbd.O)NHR.sup.28)--; R.sup.13 is hydrogen, C.sub.1-6 -alkyl, C.sub.1-6 -haloalkyl, --NHC(.dbd.O)(CH.sub.2).sub.m C.sub.6 H.sub.5, --NHC(.dbd.O)R.sup.29, --NHC(.dbd.O)CH(C.sub.6 H.sub.5).sub.2, --NH.sub.2, --NHR.sup.30, --(CH.sub.2).sub.n C.sub.6 H.sub.5 ; Z is C, CH, N; A is CH, N; R.sup.5 is hydrogen, --CH.sub.2 C.sub.6 H.sub.4 COOH, --CH.sub.2 C.sub.6 H.sub.4 COOR.sup.31, --CH.sub.2 C.sub.6 H.sub.4 OH, --CH.sub.2 C.sub.6 H.sub.4 OR.sup.32, --CH.sub.2 C.sub.6 H.sub.4 NH.sub.2, --CH.sub.2 C.sub.6 H.sub.4 N(R.sup.33).sub.2, --CH.sub.2 C.sub.6 H.sub.4 -azole, --CH.sub.2 C.sub.6 H.sub.4 NHR.sup.34, --CH.sub.2 C.sub.6 H.sub.4 C.sub.6 H.sub.4 R.sup.14 ; R.sup.14 is azole, --COOH; R.sup.21 to R.sup.34 are independently C.sub.1-6 -alkyl or C.sub.1-6 -haloalkyl; m is 0 to 6; n is 0 to 6; t is 0 or 1, with the proviso that when Z is N, R.sup.5 is hydrogen, --CH.sub.2 C.sub.6 H.sub.4 COOH, --CH.sub.2 C.sub.6 H.sub.4 COOR.sup.31, --CH.sub.2 C.sub.6 H.sub.4 OH, --CH.sub.2 C.sub.6 H.sub.4 OR.sup.32, --CH.sub.2 C.sub.6 H.sub.4 NH.sub.2, --CH.sub.2 C.sub.6 H.sub.4 N(R.sup.33).sub.2, --CH.sub.2 C.sub.6 H.sub.4 -azole, or --CH.sub.2 C.sub.6 H.sub.4 NHR.sup.34, or a salt thereof, and a pharmaceutical composition comprising said benzene derivative or a pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier are disclosed.

  一种化学式为(I)的苯衍生物：其中R.sup.1是氢，C.sub.1-6-烷基，C.sub.1-6-卤代烷基，-NH.sub.2，-NHR.sup.21；R.sup.2是羟基，-OR.sup.22，三至七元饱和环脂肪族氨基，可选地由一个或多个氮、氧或硫原子中断，-NHR.sup.23，-N(R.sup.24).sub.2，-NH.sub.2；R.sup.4是氢，C.sub.1-6-烷基，或-C(.dbd.O)R.sup.25；R.sup.7是-CO-，-SO.sub.2-；R.sup.8是-CO-，单键；R.sup.12是-R.sup.11-R.sup.5；R.sup.11是-N(R.sup.5)-，-NH-，-O-，-N(R.sup.26)-，-N(C(.dbd.O)R.sup.27)-，-N(C(.dbd.O)NH.sub.2)-，-N(C(.dbd.O)NHR.sup.28)-；R.sup.13是氢，C.sub.1-6-烷基，C.sub.1-6-卤代烷基，-NHC(.dbd.O)(CH.sub.2).sub.mC.sub.6H.sub.5，-NHC(.dbd.O)R.sup.29，-NHC(.dbd.O)CH(C.sub.6H.sub.5).sub.2，-NH.sub.2，-NHR.sup.30，-(CH.sub.2).sub.nC.sub.6H.sub.5；Z是C，CH，N；A是CH，N；R.sup.5是氢，-CH.sub.2C.sub.6H.sub.4COOH，-CH.sub.2C.sub.6H.sub.4COOR.sup.31，-CH.sub.2C.sub.6H.sub.4OH，-CH.sub.2C.sub.6H.sub.4OR.sup.32，-CH.sub.2C.sub.6H.sub.4NH.sub.2，-CH.sub.2C.sub.6H.sub.4N(R.sup.33).sub.2，-CH.sub.2C.sub.6H.sub.4-唑，-CH.sub.2C.sub.6H.sub.4NHR.sup.34，-CH.sub.2C.sub.6H.sub.4C.sub.6H.sub.4R.sup.14；R.sup.14是唑，-COOH；R.sup.21到R.sup.34独立地是C.sub.1-6-烷基或C.sub.1-6-卤代烷基；m为0至6；n为0至6；t为0或1，但当Z为N时，R.sup.5是氢，-CH.sub.2C.sub.6H.sub.4COOH，-CH.sub.2C.sub.6H.sub.4COOR.sup.31，-CH.sub.2C.sub.6H.sub.4OH，-CH.sub.2C.sub.6H.sub.4OR.sup.32，-CH.sub.2C.sub.6H.sub.4NH.sub.2，-CH.sub.2C.sub.6H.sub.4N(R.sup.33).sub.2，-CH.sub.2C.sub.6H.sub.4-唑，或-CH.sub.2C.sub.6H.sub.4NHR.sup.34，或其盐，以及包括所述苯衍生物或其药学上可接受的盐的药物组合物和药学上可接受的载体。