3-oxo-indan-1-carbonitrile | 125101-86-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 3-oxo-indan-1-carbonitrile
• 英文别名: 3-Oxo-1,2-dihydroindene-1-carbonitrile
• CAS: 125101-86-2
• 化学式: C₁₀H₇NO
• 分子量: 157.172
• InChiKey: VIMGDWOFHJPFCR-UHFFFAOYSA-N

物化性质

• 沸点：
  329.0±41.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  [2-(2-methyl-[1,3]dioxolan-2-yl)-phenyl]-acetonitrile 在 N-甲基咪唑 、 盐酸 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 1.0h， 生成 3-oxo-indan-1-carbonitrile
  参考文献：
  名称：

  Photochemical Preparation of Highly Functionalized 1-Indanones

  摘要：

  A series of o-alkylphenyl alkyl ketones I were synthesized by different methods. The presence of a leaving group X adjacent to the carbonyl group is the special peculiarity of these ketones. Upon irradiation the keto carbonyl group of these compounds undergoes an n-pi* excitation followed by a 1,5-hydrogen migration from the o-alkyl substituent to the carbonyl oxygen atom. The thus formed 1,4-diradicals are subject to a very rapid elimination of acid HX, giving 1,5-diradicals. We called this process spin center shift. After intersystem crossing these diradicals cyclize to 1-indanones 20 in good yields. Depending on the solvent and on substituents, o-alkoxyalkyl ketones 22 or benzo[c]furanes 21 are obtained as byproducts. The mechanism of the cyclization was elucidated by quantum chemical calculations and kinetic measurements.

  DOI：

  10.1021/jo040173x

文献信息

• [EN] SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS, METHODS OF PREPARING THE SAME, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME AS AN ACTIVE AGENT<br/>[FR] AGONISTES DES RÉCEPTEURS DE LA SPHINGOSINE-1-PHOSPHATE, LEURS PROCÉDÉS DE PRÉPARATION, ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT EN TANT QUE PRINCIPE ACTIF
  申请人：LG LIFE SCIENCES LTD

  公开号：WO2014129796A1

  公开（公告）日：2014-08-28

  The present invention relates to novel compounds of Formula 1 as sphingosine-1-phosphate receptor agonists which can be effectively used for the treatment of autoimmune diseases, a method for preparing the same, and a pharmaceutical composition comprising the same as an active component. The compounds according to the present invention are effective on extensive autoimmune diseases and chronic inflammatory diseases including relapsing-remitting multiple sclerosis, and can also be used for treating or preventing immunoregulation disorders.

  本发明涉及一种新的化合物，其化学式为Formula 1，作为鞘氨醇-1-磷酸受体激动剂，可有效用于治疗自身免疫性疾病，以及一种制备该化合物的方法和包含该化合物作为活性成分的药物组合物。根据本发明的化合物对广泛的自身免疫性疾病和慢性炎症性疾病，包括复发-缓解型多发性硬化症等具有有效作用，并且还可用于治疗或预防免疫调节紊乱。
• Addition Reactions of Diazotropilidene with Monosubstituted Ethylenes Leading to 3-Substituted Indanones
  作者：Katsuhiro Saito、Kensuke Takahashi

  DOI：10.1246/cl.1989.925

  日期：1989.6

  Reactions of tropone tosylhydrazone sodium salt with monosubstituted ethylenes afforded 3-substituted indanones via dipolar additions of diazotropilidene to the ethylenes followed by rearrangements involving norcaradiene forms.

  托酮甲苯磺酰腙钠盐与单取代的乙烯反应，通过重氮基对乙烯的偶极加成，然后进行涉及降卡二烯形式的重排，得到 3-取代的茚满酮。
• SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS, METHODS OF PREPARING THE SAME, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME AS AN ACTIVE AGENT
  申请人：LG LIFE SCIENCES LTD.

  公开号：US20150376173A1

  公开（公告）日：2015-12-31

  The present invention relates to novel compounds of Formula 1 as sphingosine-1-phosphate receptor agonists which can be effectively used for the treatment of autoimmune diseases, a method for preparing the same, and a pharmaceutical composition comprising the same as an active component. The compounds according to the present invention are effective on extensive autoimmune diseases and chronic inflammatory diseases including relapsing-remitting multiple sclerosis, and can also be used for treating or preventing immunoregulation disorders.

  本发明涉及一种新型化合物，其化学式为1，作为鞘氨醇-1-磷酸受体激动剂，可有效用于治疗自身免疫性疾病，以及制备该化合物的方法和包含该化合物作为活性成分的制药组合物。本发明的化合物对广泛的自身免疫性疾病和慢性炎症性疾病，包括复发缓解型多发性硬化症等具有疗效，并可用于治疗或预防免疫调节失调。
• SAITO, KATSUHIRO;TAKAHASHI, KENSUKE, CHEM. LETT.,(1989) N, C. 925-926
  作者：SAITO, KATSUHIRO、TAKAHASHI, KENSUKE

  DOI：——

  日期：——
• US9540362B2
  申请人：——

  公开号：US9540362B2

  公开（公告）日：2017-01-10