4-methyl-valerimidic acid ethyl ester | 999-11-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 甲亚胺酸及其衍生物
• 英文名称: 4-methyl-valerimidic acid ethyl ester
• 英文别名: 4-Methyl-valerimidsaeure-aethylester；4-Methyl-pentanimidsaeure-ethylester；4-Methyl-pentan-imidoethylester；Isohexanimidsaeureethylester；Ethyl4-methylpentanimidate；ethyl 4-methylpentanimidate
• CAS: 999-11-1
• 化学式: C₈H₁₇NO
• 分子量: 143.229
• InChiKey: NGVJGKSSBPRIAE-UHFFFAOYSA-N

物化性质

• 沸点：
  71 °C(Press: 20 Torr)
• 密度：
  0.88±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-methyl-valerimidic acid ethyl ester 在 吡啶 、 硫化氢 作用下， 生成 4-Methyl-pentanthio-O-ethylester
  参考文献：
  名称：

  Reynaud,P.; Moreau,R.C., Bulletin de la Societe Chimique de France, 1964, p. 2999 - 3002

  摘要：

  DOI：
• 作为产物：
  描述：

  4-甲基戊酰胺 、 氯甲酸乙酯 生成 4-methyl-valerimidic acid ethyl ester
  参考文献：
  名称：

  Synthesis of imidate hydrochlorides by reaction of ethyl chloroformate with amides and thionamides

  摘要：

  DOI：

  10.1021/jo01254a009

文献信息

• Triazolinones as nonpeptide angiotensin II antagonists. 1. Synthesis and evaluation of potent 2,4,5-trisubstituted triazolinones
  作者：Linda L. Chang、Wallace T. Ashton、Kelly L. Flanagan、Robert A. Strelitz、Malcolm MacCoss、William J. Greenlee、Raymond S. L. Chang、Victor J. Lotti、Kristie A. Faust

  DOI：10.1021/jm00069a015

  日期：1993.8

  A series of 2,4-dihydro-2,4,5-trisubstituted-3H-1,2,4-triazol-3-ones was prepared via several synthetic routes and evaluated as AII receptor antagonists in vitro and in vivo. The preferred compounds contained a [2'-(5-tetrazolyl)biphenyl-4-yl]methyl side chain at N4 and an n-butyl group at C5. A number of these bearing an alkyl or aralkyl substituent at N2 showed in vitro potency in the nanomolar range (rabbit aorta membrane receptor), and several of these, e.g., the 2,2-dimethyl-1-propyl analogue (54, IC50 = 2.1 nM), effectively blocked the AII pressor response in conscious rats with significant duration (2.5 h at 1 mg/kg orally for 54). Among analogues possessing aryl substituents at N2, ortho substitution on the phenyl moiety resulted in several derivatives with in vitro potency in the low nanomolar range. One of these, featuring a 2-(trifluoromethyl)phenyl substituent at N2 (25, IC50 = 1.2 nM), was effective at 1 mg/kg orally in the rat model, with a duration of >6 h. Implications for hydrophobic and hydrogen-bonding interactions with the AT1 receptor are discussed.
• US5411980A
  申请人：——

  公开号：US5411980A

  公开（公告）日：1995-05-02
• Synthesis of imidate hydrochlorides by reaction of ethyl chloroformate with amides and thionamides
  作者：Fred H. Suydam、Warren E. Greth、Neal R. Langerman

  DOI：10.1021/jo01254a009

  日期：1969.2
• Reynaud,P.; Moreau,R.C., Bulletin de la Societe Chimique de France, 1964, p. 2999 - 3002
  作者：Reynaud,P.、Moreau,R.C.

  DOI：——

  日期：——