3-(methylaminomethylidene)pentane-2,4-dione | 61071-46-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(methylaminomethylidene)pentane-2,4-dione
• CAS: 61071-46-3
• 化学式: C₇H₁₁NO₂
• mdl: MFCD01111590
• 分子量: 141.17
• InChiKey: CKCVJCBJRIYYDZ-UHFFFAOYSA-N

物化性质

• 沸点：
  286.0±35.0 °C(Predicted)
• 密度：
  1.004±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.02
• 重原子数：
  10.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  46.17
• 氢给体数：
  1.0
• 氢受体数：
  3.0

安全信息

• 海关编码：
  2922399090

反应信息

• 作为产物：
  描述：

  3-乙氧亚甲基-2,4-戊二酮 、 甲胺 以 乙醇 为溶剂， 生成 3-(methylaminomethylidene)pentane-2,4-dione
  参考文献：
  名称：

  NMR Part 4 —17O NMR study of 2,2-diacylenamines of Enaminones

  摘要：

  Natural abundance 170 NMR spectra of 41 2,2-diacylenamines (enamino diketones and enamino diesters), recorded in acetonitrile solution, are reported. Tertiary enamino diketones show only one O-17 signal; primary and secondary derivatives show two O-17 signals. The shift difference (Delta delta(HB)) between the two carbonyl groups is mainly attributed to intramolecular hydrogen bonding and depends on the donor property of the amino group and the structure of the enamino diketone. The delta(O-17) values correlate well with the pK(a) values of amines. Correlations of delta(O-17-1) values for the chelated carbonyl group with their delta(C-13-1) and delta(C-13-2) values are observed. (C) 1997 by John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1097-458x(199707)35:7<432::aid-omr107>3.0.co;2-f

文献信息

• Factors affecting O, C and N acetylation of enamines of the type R1COCαHCβHNHR2
  作者：Lech Kozerski

  DOI：10.1016/0040-4020(76)80086-5

  日期：1976.1

  Acetylation of the title enamino ketones with acetyl chloride was carried out in pyridine or ether with an without base. N-acetyl derivatives were obtained in pure ether, but activation of O and C nucleophilic centers was promoted by the presence of base. Electronic and structural factors governing regioselectivity of reaction are discussed.

  在没有碱的吡啶或醚中，用乙酰氯对标题烯氨基酮进行乙酰化。N-乙酰基衍生物是在纯醚中获得的，但碱的存在促进了O和C亲核中心的活化。讨论了控制反应区域选择性的电子和结构因素。
• Method for producing pyrazole derivative
  申请人：AGC Inc.

  公开号：US10239841B2

  公开（公告）日：2019-03-26

  The invention relates to a production method of pyrazole derivative (6) by reacting compound (5) with an oxidant. wherein R1, R2, R3, X1, X2 and Z1 are as defined herein.

  本发明涉及一种通过化合物（5）与氧化剂反应生产吡唑衍生物（6）的方法。 其中 R1、R2、R3、X1、X2 和 Z1 如本文所定义。
• INHIBITORS OF C-JUN N-TERMINAL KINASES (JNK) AND OTHER PROTEIN KINASES
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP1343781B1

  公开（公告）日：2008-09-03
• METHOD FOR PRODUCING PYRAZOLE DERIVATIVE
  申请人：ASAHI GLASS COMPANY, LIMITED

  公开号：US20180079725A1

  公开（公告）日：2018-03-22

  The invention relates to a production method of pyrazole derivative (6) by reacting compound (5) with an oxidant. wherein R 1 , R 2 , R 3 , X 1 , X 2 and Z 1 are as defined herein.
• NMR Part 4 —17O NMR study of 2,2-diacylenamines of Enaminones
  作者：Jin-Cong Zhuo

  DOI：10.1002/(sici)1097-458x(199707)35:7<432::aid-omr107>3.0.co;2-f

  日期：1997.7

  Natural abundance 170 NMR spectra of 41 2,2-diacylenamines (enamino diketones and enamino diesters), recorded in acetonitrile solution, are reported. Tertiary enamino diketones show only one O-17 signal; primary and secondary derivatives show two O-17 signals. The shift difference (Delta delta(HB)) between the two carbonyl groups is mainly attributed to intramolecular hydrogen bonding and depends on the donor property of the amino group and the structure of the enamino diketone. The delta(O-17) values correlate well with the pK(a) values of amines. Correlations of delta(O-17-1) values for the chelated carbonyl group with their delta(C-13-1) and delta(C-13-2) values are observed. (C) 1997 by John Wiley & Sons, Ltd.

表征谱图