methyl (5-formyl-1-methyl-1H-pyrrol-2-yl)acetate | 878629-83-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: methyl (5-formyl-1-methyl-1H-pyrrol-2-yl)acetate
• 英文别名: methyl 2-(5-formyl-1-methylpyrrol-2-yl)acetate
• CAS: 878629-83-5
• 化学式: C₉H₁₁NO₃
• 分子量: 181.191
• InChiKey: ZUAHKXYMJUQTDK-UHFFFAOYSA-N

物化性质

• 沸点：
  296.6±30.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  48.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-甲基-2-吡咯乙酸甲酯 、 N,N-二甲基甲酰胺 在 草酰氯 作用下， 反应 0.67h， 生成 methyl (5-formyl-1-methyl-1H-pyrrol-2-yl)acetate
  参考文献：
  名称：

  [EN] THIAZOLE DERIVATIVES HAVING VAP-1 IHIBITORY ACTIVITY
  [FR] DERIVES DU THIAZOLE PRESENTANT UNE ACTIVITE INHIBITRICE DE LA PROTEINE 1 D'ADHESION VASCULAIRE

  摘要：

  公开号：

  WO2006028269A3

文献信息

• Thiazole Derivatives Having Vap-1 Inhibitory Activity
  申请人：Inoue Takayuki

  公开号：US20080015202A1

  公开（公告）日：2008-01-17

  A compound of the formula (I): U-V-W-X-Y-Z  (I) wherein U is lower alkyl; V is —CONH— or —NR 1 CO— wherein R 1 is a hydrogen or lower alkyl; W is a bond or lower alkylene; X is a bivalent residue derived from optionally substituted thiazole; Y is a bond or lower alkylene; and Z is a group of the formula: wherein R 2 is a group of the formula: -A-B-D-E-F-G wherein A is a bond or lower alkylene; B is a bond, —NH— or D is a bond, —CS— or —CO—; E is a bond or —NH—; F is a bond, —CO—, —O— or —SO 2 —; and G is lower alkyl, optionally protected amino, —OH, phenyl, R 3 is lower alkyl, provided that when Z is a group of the formula: then G should not be amino, when Z is a group of the formula: then G should not be when Z is a group of the formula: and G is optionally protected amino, then D should be —CS—, or then A should be lower alkylene, B or E should be —NH— and F should be —CO—; or a pharmaceutically acceptable salt thereof useful as a vascular adhesion protein-1 (VAP-1) inhibitor as well as a pharmaceutical composition and a method for preventing or treating a VAP-1 associated disease, especially macular edema, which method includes administering an effective amount of the compound or a pharmaceutically acceptable salt thereof to a subject, and the like.

  化合物的结构式（I）：U-V-W-X-Y-Z  （I），其中U为低级烷基；V为—CONH—或—NR1CO—，其中R1为氢或低级烷基；W为键或低级亚烷基；X为源自可选取代噻唑的二价残基；Y为键或低级亚烷基；Z为下式的基团：其中R2为下式的基团：-A-B-D-E-F-G，其中A为键或低级亚烷基；B为键，—NH—或D为键，—CS—或—CO—；E为键或—NH—；F为键，—CO—，—O—或—SO2—；G为低级烷基，可选的保护氨基，—OH，苯基，R3为低级烷基，但当Z为下式的基团时：则G不应为氨基；当Z为下式的基团时：则G不应为；当Z为下式的基团时：若G为可选的保护氨基，则D应为—CS—，或者A应为低级亚烷基，B或E应为—NH—，F应为—CO—；或其药学上可接受的盐，作为血管黏附蛋白-1（VAP-1）抑制剂以及用于预防或治疗VAP-1相关疾病，特别是黄斑水肿的制剂组合物和方法，该方法包括向受体施用化合物或其药学上可接受的盐的有效量等。