4-苄基异噻唑 | 36412-26-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-苄基异噻唑
• 英文名称: benzylisothiazole
• 英文别名: 4-benzylisothiazole；Isothiazole,4-(phenylmethyl)-；4-benzyl-1,2-thiazole
• CAS: 36412-26-7
• 化学式: C₁₀H₉NS
• mdl: MFCD00003161
• 分子量: 175.254
• InChiKey: YEPBKWKFFVWMDX-UHFFFAOYSA-N

物化性质

• 沸点：
  203.4±28.0 °C(Predicted)
• 密度：
  1.157 g/mL at 25 °C(lit.)
• 闪点：
  113 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  41.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  4-苄基异噻唑 在 ammonium hydroxide 、 氘代甲醇-d 、 sodium 作用下， 以 甲醇 为溶剂， 反应 72.5h， 生成 5-deuterio-4-benzylthiazole
  参考文献：
  名称：

  Phototransposition Chemistry of 4-Substituted Isothiazoles. The P₄ Permutation Pathway

  摘要：

  Upon irradiation in the presence of a small quantity of base, 4-substituted isothiazoles undergo photocleavage to yield substituted cyanosulfides, which can be trapped as their benzyl thioether derivatives, and substituted isocyanosulfides. Both products are suggested to arise via initial photocleavage of the sulfur-nitrogen bond, resulting in the formation of a substituted beta-thioformylvinyl nitrene, which can rearrange to the observed cyanosulfide, or cyclize to an undetected thioformylazirine. Deprotonation of the azirine leads directly to the isocyanosulfide. The plight of the isocyanosulfide depends on the C-4 substituent. If the substituent is aromatic, the isocyanosulfide is reprotonated at the isocyanide carbon and spontaneously cyclizes to a 4-substituted thiazole, the observed transposition product. If the substituent is not aromatic, the isocyanosulfide is reprotonated at sulfur and the resulting species has a higher energy barrier to cyclization. In these cases, the isocyanosulfides can be observed spectroscopically and can be trapped as their N-formylaminobenzyl thioether derivatives.

  DOI：

  10.1021/jo980936e

文献信息

• HETEROCYCLIC COMPOUND FOR ORGANIC ELECTROLUMINESCENT DEVICE AND ITS APPLICATION
  申请人：TOSOH CORPORATION

  公开号：US20160056388A1

  公开（公告）日：2016-02-25

  A novel heterocyclic compound for an organic electroluminescent device excellent in long service life and light-emitting characteristics is provided. A cyclic azine compound has at least one substituent (substituent B) selected from a specific group.

  提供一种新的杂环化合物，用于有机电致发光器件，具有长寿命和发光特性优异。该环状腈化合物至少具有来自特定群组的一个取代基（取代基B）。
• Method for producing a heterocyclic compound and an aromatic carboxylic acid having one or more hydroxyl groups, and modified aromatic ring dioxygenase
  申请人：——

  公开号：US20040086983A1

  公开（公告）日：2004-05-06

  An objective of the present invention is to provide a method of producing hydroxylated heterocyclic compounds and hydroxylated aromatic carboxylic acids by bioengineering technique, and modified enzymes which can be used for this method. A method of producing hydroxylated heterocyclic compounds or hydroxylated aromatic carboxylic acids comprises reacting an aromatic ring dioxygenase with heterocyclic compounds or aromatic carboxylic acids to hydroxylate these compounds. An enzyme according to the present invention is an aromatic ring dioxygenase comprising an &agr;-subunit consisting of the amino acid sequence of SEQ ID NO: 2, which is modified according to the &agr;-subunit of the biphenyl dioxygenase derived from the strain Burkholderia cepacia LB400, a &bgr;-subunit consisting of the amino acid sequence of SEQ ID NO: 4, and a ferredoxin consisting of the amino acid sequence of SEQ ID NO: 6, and a ferredoxin reductase consisting of the amino acid sequence of SEQ ID NO: 8.

  本发明的目的是提供一种通过生物工程技术生产羟基化杂环化合物和羟基化芳香族羧酸的方法，以及可用于该方法的改良酶。生产羟基化杂环化合物或羟基化芳香族羧酸的方法包括使芳香环二加氧酶与杂环化合物或芳香族羧酸反应，使这些化合物羟基化。根据本发明的一种酶是一种芳香环二加氧酶，它包括一个由 SEQ ID NO: 2 的氨基酸序列组成的&agr;-亚基，它是根据从菌株中得到的联苯二加氧酶的&agr;-亚基修饰的 伯克霍尔德氏菌 LB400，由 SEQ ID NO: 4 的氨基酸序列组成的&bgr;-亚基，由 SEQ ID NO: 6 的氨基酸序列组成的铁毒素，以及由 SEQ ID NO: 8 的氨基酸序列组成的铁毒素还原酶。
• Pashupati, P. Singh; Pathak, Lallan P.; Srivastava, Sharad K., Journal of Inorganic and Nuclear Chemistry, 1980, vol. 42, p. 533 - 540
  作者：Pashupati, P. Singh、Pathak, Lallan P.、Srivastava, Sharad K.

  DOI：——

  日期：——
• Hydroxylation of various molecules including heterocyclic aromatics using recombinant Escherichia coli cells expressing modified biphenyl dioxygenase genes
  作者：Norihiko Misawa、Kazutoshi Shindo、Haruko Takahashi、Hikaru Suenaga、Kazuo Iguchi、Hiroshi Okazaki、Shigeaki Harayama、Kensuke Furukawa

  DOI：10.1016/s0040-4020(02)01253-x

  日期：2002.11

  Various molecules, in which heterocyclic aromatics are linked with phenyl or benzyl groups, were converted to their corresponding cis-dihydrodiols by recombinant Escherichia coli cells expressing modified biphenyl dioxygenase genes. Heterocyclic aromatic compounds with substituted phenyl or aliphatic moieties were also biotransformed to the hydroxylated products by the cells. Many of the converted products were novel compounds. These compounds are potentially useful as versatile starting materials for the chemical synthesis of pharmaceuticals and biologically active organic molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.
• A Mass Spectrometric Labeling Strategy for High-Throughput Reaction Evaluation and Optimization: Exploring C−H Activation
  作者：Jason W. Szewczyk、Rebecca L. Zuckerman、Robert G. Bergman、Jonathan A. Ellman

  DOI：10.1002/1521-3773(20010105)40:1<216::aid-anie216>3.0.co;2-k

  日期：2001.1.5

表征谱图