isothiocyanic acid diphenylethyl ester

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: isothiocyanic acid diphenylethyl ester
• 英文别名: diphenyl-ethyl isothiocyanate；(1-Isothiocyanato-1-phenylethyl)benzene；(1-isothiocyanato-1-phenylethyl)benzene
• 化学式: C₁₅H₁₃NS
• 分子量: 239.341
• InChiKey: QMOUZNHVTXBGEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,1-二苯基乙醇 、 sodium thiocyanide 在 草酸 作用下， 以 硝基甲烷 为溶剂， 反应 5.0h， 以52%的产率得到isothiocyanic acid diphenylethyl ester
  参考文献：
  名称：

  Oxalic Acid-catalyzed Reaction of Alcohols with NaSCN: The Effects of Additives NaI and I₂

  摘要：

  草酸介导的将醇转化为硫氰酸盐和/或异硫氰酸盐的方法被描述。脂肪族叔醇在I2存在下与NaSCN反应生成异硫氰酸盐，而在无I2的情况下生成硫氰酸盐。

  DOI：

  10.1246/cl.2006.1262

文献信息

• Efficient One-pot Thiocyanation of Primary, Secondary and Tertiary Alcohols by in situ Generation of Ph3P(SCN)2. A Modified Procedure
  作者：N. Iranpoor、H. Firouzabadi、H. R. Shaterian

  DOI：10.1039/a906113d

  日期：——

  The preparation of Ph3P(SCN)2 is modified by using a combination of Ph3P, NH4SCN and Br2 at room temperature for the efficient conversion of primary, secondary and tertiary alcohols to their corresponding thiocyanates in excellent yields.

  Ph3P(SCN)2 的制备通过在室温下使用 Ph3P、NH4SCN 和 Br2 的组合进行改进，以将伯醇、仲醇和叔醇有效转化为相应的硫氰酸酯，产率极好。
• Zinc-Catalyzed Markovnikov-Type Hydroisothiocyanation of Alkenes with Ammonium Thiocyanate
  作者：Nobukazu Taniguchi

  DOI：10.1055/a-1948-6798

  日期：2023.1

  A ZnI2-catalyzed addition of ammonium thiocyanate to olefins in the presence of 4-toluenesulfonic acid and tetrabutylammonium iodide has been developed. The reaction proceeds by a Markovnikov-type process and a radical isomerization, and gives the corresponding isothiocyanates selectively and in good yields.

  已经开发了在 4-甲苯磺酸和四丁基碘化铵存在下硫氰酸铵与烯烃的ZnI 2催化加成。该反应通过马尔科夫尼科夫型过程和自由基异构化进行，并选择性地以良好的收率得到相应的异硫氰酸酯。
• COMBINED APPLICATION OF ISOTHIOCYANATE COMPOUND AND ANTI-CANCER MEDICINE
  申请人：JC (Wuxi) COMPANY, Inc.

  公开号：EP3034076A1

  公开（公告）日：2016-06-22

  The present invention relates to a combined application of isothiocyanate compounds and anti-cancer drugs, in particular to a composition, comprising: (A) a therapeutically effective amount of a first active ingredient, the first active ingredient being an isothiocyanate compound or derivative thereof; (B) a therapeutically effective amount of a second active ingredient, the second active ingredient being anti-cancer drugs effecting or influencing DNA, kinase inhibitor anti-cancer drugs or endocrine therapy hormonal anti-cancer drugs, the mass ratio of the first active ingredient and the second active ingredient being from 1:10000 to 10000:1. Also disclosed are an active ingredient composition, kit, pharmaceutical composition and uses thereof in the preparation of anti-cancer drugs. The composition, active ingredient composition and kit have excellent effect of inhibiting the growth of cancer cells.

  本发明涉及异硫氰酸酯化合物和抗癌药物的联合应用，特别是涉及一种组合物，该组合物包括(A）治疗有效量的第一活性成分，第一活性成分为异硫氰酸酯化合物或其衍生物；（B）治疗有效量的第二活性成分，第二活性成分为作用或影响DNA的抗癌药物、激酶抑制剂抗癌药物或内分泌治疗激素类抗癌药物，第一活性成分和第二活性成分的质量比为1:10000至10000:1。还公开了一种活性成分组合物、试剂盒、药物组合物及其在制备抗癌药物中的用途。该组合物、活性成分组合物和试剂盒在抑制癌细胞生长方面具有优异的效果。
• Combined application of isothiocyanate compound and anti-cancer medicine
  申请人：JC (WUXI) COMPANY, INC.

  公开号：US10010520B2

  公开（公告）日：2018-07-03

  The present invention relates to a combined application of isothiocyanate compounds and anti-cancer drugs, in particular to a composition, comprising: (A) a therapeutically effective amount of a first active ingredient, the first active ingredient being an isothiocyanate compound or derivative thereof; (B) a therapeutically effective amount of a second active ingredient, the second active ingredient being anti-cancer drugs effecting or influencing DNA, kinase inhibitor anti-cancer drugs or endocrine therapy hormonal anti-cancer drugs, the mass ratio of the first active ingredient and the second active ingredient being from 1:10000 to 10000:1. Also disclosed are an active ingredient composition, kit, pharmaceutical composition and uses thereof in the preparation of anti-cancer drugs. The composition, active ingredient composition and kit have excellent effect of inhibiting the growth of cancer cells.

  本发明涉及异硫氰酸酯化合物和抗癌药物的联合应用，特别是涉及一种组合物，该组合物包括(A）治疗有效量的第一活性成分，第一活性成分为异硫氰酸酯化合物或其衍生物；（B）治疗有效量的第二活性成分，第二活性成分为作用或影响DNA的抗癌药物、激酶抑制剂抗癌药物或内分泌治疗激素类抗癌药物，第一活性成分和第二活性成分的质量比为1:10000至10000:1。还公开了一种活性成分组合物、试剂盒、药物组合物及其在制备抗癌药物中的用途。该组合物、活性成分组合物和试剂盒在抑制癌细胞生长方面具有优异的效果。
• OXADIAZOLE, THIADIAZOLE AND TRIAZOLE DERIVATIVES AND COMBINATORIAL LIBRARIES THEREOF
  申请人：TREGA BIOSCIENCES, INC.

  公开号：EP1126833A2

  公开（公告）日：2001-08-29