3,3,3-三氟-2-[2,2,2-三氟-乙酰基亚氨基]丙酸甲酯 | 114066-56-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3,3,3-三氟-2-[2,2,2-三氟-乙酰基亚氨基]丙酸甲酯
• 英文名称: 2-(trifluoroacetylimino)-3,3,3-trifluoropropionic acid methyl ester
• 英文别名: methyl ester of 2-(N-trifluoroacetylimino)trifluoropropionic acid；methyl 2-trifluoroacetyl-3,3,3-trifluoropropionate；methyl N-(trifluoroacetyl)-trifluoropyruvate imine；Methyl trifluoropyruvate trifluoroacetylimine；trifluoropyruvic acid trifluoroacetylimine；Methyl 3,3,3-trifluoro-2-(2,2,2-trifluoroacetyl)iminopropanoate
• CAS: 114066-56-7
• 化学式: C₆H₃F₆NO₃
• 分子量: 251.085
• InChiKey: XVAPGVSZBZOUTQ-UHFFFAOYSA-N

物化性质

• 沸点：
  57 °C(Press: 30 Torr)
• 密度：
  1.54±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  55.7
• 氢给体数：
  0
• 氢受体数：
  9

安全信息

• 海关编码：
  2925290090

反应信息

• 作为反应物：
  描述：

  3,3,3-三氟-2-[2,2,2-三氟-乙酰基亚氨基]丙酸甲酯 在 sodium hydroxide 作用下， 以 氯仿 、 水 为溶剂， 反应 9.0h， 生成 3-(α-Carboxy-α-trifluoroacetamidotrifluoroethyl)indole
  参考文献：
  名称：

  The C-alkylation of some heteroaromatic compounds by the trifluoroacetylimine of methyl trifluoropyruvate

  摘要：

  DOI：

  10.1007/bf00957802
• 作为产物：
  描述：

  methyl-α-oxy-α-trifluoroacetamidotrifluoropropionate 在 三氯氧磷 作用下， 以 喹啉 为溶剂， 以75%的产率得到3,3,3-三氟-2-[2,2,2-三氟-乙酰基亚氨基]丙酸甲酯
  参考文献：
  名称：

  Cycloaddition reactions of methyl 2-N-trifluoroacetyliminotrifluoropropionate

  摘要：

  DOI：

  10.1007/bf00962670

文献信息

• [EN] NOVEL COMPOUNDS USEFUL AS S100-INHIBITORS<br/>[FR] NOUVEAUX COMPOSÉS UTILES EN TANT QU'INHIBITEURS DE S100
  申请人：ACTIVE BIOTECH AB

  公开号：WO2015177367A1

  公开（公告）日：2015-11-26

  A compound of formula (I) or a pharmaceutically acceptable salt thereof and a pharmaceutical composition comprising the compound. The compound is an inhibitor of interactions between S100A9 and interaction partners such as RAGE, TLR4 and EMMPRIN and as such is useful in the treatment of disorders such as cancer, autoimmune disorders, inflammatory disorders and neurodegenerative disorders.

  式（I）的化合物或其药用盐以及包含该化合物的药物组合物。该化合物是S100A9与相互作用伙伴（如RAGE、TLR4和EMMPRIN）之间相互作用的抑制剂，因此在治疗癌症、自身免疫性疾病、炎症性疾病和神经退行性疾病等疾病方面是有用的。
• New carborane-containing amino acids and their derivatives. Crystal structures of n-protected carboranylalaninates
  作者：S. V. Timofeev、V. I. Bregadze、S. N. Osipov、I. D. Titanyuk、P. V. Petrovskii、Z. A. Starikova、I. V. Glukhov、I. P. Beletskaya

  DOI：10.1007/s11172-007-0118-9

  日期：2007.4

  New alanine derivatives containing both the carboranyl and trifluoromethyl groups were synthesized by the reaction of organometallic derivatives of o-carborane with methyl trifluoropyruvate imines. When using the 1R-(−)-menthoxycarbonyl protecting group at the nitrogen atom, one of diastereomers was isolated and characterized. Trifluoromethyl-carboranylalanine methyl esters containing different protecting groups at the nitrogen atom were studied by X-ray diffraction. Both complete and partial deprotection of the amino and carboxy groups was performed.

  通过邻碳硼烷的有机金属衍生物与三氟丙酮酸甲酯亚胺的反应，合成了含有碳硼酰基和三氟甲基的新丙氨酸衍生物。当在氮原子上使用 1R-(-)-甲氧羰基保护基团时，分离并表征了其中一种非对映异构体。通过 X 射线衍射研究了氮原子上含有不同保护基团的三氟甲基-硼丙氨酸甲酯。对氨基和羧基进行了完全和部分脱保护。
• Reaction of hexafluoroacetone and trifluoroacetylimines of polyfluorocarbonyl compounds with derivatives of pyrimidine
  作者：V. D. Sviridov、N. D. Chkanikov、I. A. Korbukh、A. F. Kolomiets、A. V. Fokin

  DOI：10.1007/bf00978450

  日期：1989.7
• Reactions of polyfluorocarbonyl compounds and their trifluoroacetylimines with fused heterocycles
  作者：A. V. Fokin、V. I. Dyachenko、V. D. Sviridov、A. Yu. Sizov、N. D. Chkanikov

  DOI：10.1007/bf01431615

  日期：1996.5

  C-Hydroxy- and C-aminoalkylation of iminodibenzyl, iminostilbene, phenoxazine, and phenothiazine with hexafluoroacetone, methyl trifluoropyruvate, and their trifluoroacetylimines were investigated, The substitution occurred at one or several para- and ortho-positions to the N atom of the heterocycles. In the case of methyl trifluoropyruvate and its derivative the substitution in the ortho-position was accompanied by the formation of lactams.
• Reactions of methyl 2-imino-3,3,3-trifluoropropionates with ch-and ph-acids
  作者：S. N. Osipov、V. B. Sokolov、A. F. Kolomets、I. V. Martynov、A. V. Fokin

  DOI：10.1007/bf00956387

  日期：1987.5