3-bromo-1-chloro-1-oximino-2-propanone | 60640-61-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-bromo-1-chloro-1-oximino-2-propanone
• 英文别名: 3-bromo-N-hydroxy-2-oxo-propionimidoyl chloride；3-bromo-N-hydroxy-2-oxopropanimidoyl chloride
• CAS: 60640-61-1
• 化学式: C₃H₃BrClNO₂
• 分子量: 200.419
• InChiKey: HSOSJZHGKPMGAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.98
• 重原子数：
  8.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.66
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-bromo-1-chloro-1-oximino-2-propanone 在 硫酸 、 sodium nitrite 作用下， 以54%的产率得到3-bromo-1-chloro-1,3-dioximino-2-propanone
  参考文献：
  名称：

  Synthesis of 1,3-dihalo-1,3-dioximino-2-propanones

  摘要：

  1,3-Dihalo-1,3-dioximino-2-propanones (Hal = Cl or Br), which had been difficult to prepare or unreported, were obtained by the nitrosation of 1,3-dihalo- and 1,3-dihalo-1-oximino-2-propanones by nitrosylsulfuric acid in concentrated H2SO4.

  DOI：

  10.1007/bf00965447
• 作为产物：
  描述：

  N-羟基-2-氧代-丙亚氨酰氯 在 盐酸 、 溴 作用下， 以61%的产率得到3-bromo-1-chloro-1-oximino-2-propanone
  参考文献：
  名称：

  Synthesis of 1,3-dihalo-1,3-dioximino-2-propanones

  摘要：

  1,3-Dihalo-1,3-dioximino-2-propanones (Hal = Cl or Br), which had been difficult to prepare or unreported, were obtained by the nitrosation of 1,3-dihalo- and 1,3-dihalo-1-oximino-2-propanones by nitrosylsulfuric acid in concentrated H2SO4.

  DOI：

  10.1007/bf00965447

文献信息

• The in vitro metabolism of 3-(1-hydroxy-2-piperidinoethyl)-5-phenylisoxazole citrate (31252-S) with rabbit liver homogenate.
  作者：SHINICHIRO HASHIMOTO、MICHIYO SHIZU、SHIRO TAKAHASHI

  DOI：10.1248/cpb.24.1757

  日期：——

  The in vitro metabolism of generally labelled 3H-3-(1-hydroxy-2-piperidinoethyl)-5-phenylisoxazole (3H-31252-S) using the 9000xg supernatant fraction of rabbit liver homogenate was studied. The metabolites were indentified and determined quantitatively by reverse isotope dilution analysis. The results indicated that it was extensively metabolized and the main metabolic pathways were N-oxidation of piperidine and p-hydroxylation of phenyl ring. 3-1-Hydroxy-2-(4-hydroxypiperidino) ethyl}-5-phenylisoxazole (XVII) showed slightly stronger analgesic activity than the parent compound 31252-S. All metabolites were less foxic than the parent 31252-S.

  研究了使用兔肝匀浆的 9000xg 上清液部分对一般标记的 3H-3-（1-羟基-2-哌啶基乙基）-5-苯基异噁唑（3H-31252-S）进行体外代谢的情况。采用反向同位素稀释分析法对代谢物进行了鉴定和定量测定。结果表明，它被广泛代谢，主要代谢途径是哌啶的 N-氧化和苯环的对羟基化。3-1- 羟基-2-（4-羟基哌啶）乙基}-5-苯基异恶唑（XVII）的镇痛活性略强于母体化合物 31252-S。与母体 31252-S 相比，所有代谢物的狐臭程度都较低。
• Synthesis of 1,3-dihalo-1,3-dioximino-2-propanones
  作者：A. S. Kulikov、N. N. Makhova、L. I. Khmel'nitskii

  DOI：10.1007/bf00965447

  日期：1991.2

  1,3-Dihalo-1,3-dioximino-2-propanones (Hal = Cl or Br), which had been difficult to prepare or unreported, were obtained by the nitrosation of 1,3-dihalo- and 1,3-dihalo-1-oximino-2-propanones by nitrosylsulfuric acid in concentrated H2SO4.