3-(萘-1-氧基)丙酸 | 16563-41-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: 3-(萘-1-氧基)丙酸
• 英文名称: 3-(1-Naphthoxy)-propanoic acid
• 英文别名: 3-(1-naphthoxy)propionic acid；3-(1-naphthalenyloxy)propionic acid；3-(α-Naphthoxy)-propansaeure；3-[1]naphthyloxy-propionic acid；(-)-naphth-1-yloxypropionic acid；3-[1]Naphthyloxy-propionsaeure；1-naphthoxy-propionic acid；3-(Naphthalen-1-yloxy)propanoic acid；3-naphthalen-1-yloxypropanoic acid
• CAS: 16563-41-0
• 化学式: C₁₃H₁₂O₃
• mdl: MFCD00156915
• 分子量: 216.236
• InChiKey: JPLBWCCELAOKOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.153
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2918990090
• 包装等级：
  III
• 危险类别：
  9
• 危险性防范说明：
  P261,P273,P280,P305+P351+P338
• 危险品运输编号：
  3077
• 危险性描述：
  H302,H315,H318,H335,H410

反应信息

• 作为反应物：
  描述：

  3-(萘-1-氧基)丙酸 在 溶剂黄146 、 三氯氧磷 作用下， 反应 5.5h， 生成 2-(2-(naphthalen-1-yloxy)ethyl)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole
  参考文献：
  名称：

  Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA

  摘要：

  Enoyl acyl carrier protein reductase (ENR) is an essential type II fatty acid synthase (FAS-II) pathway enzyme that is an attractive target for designing novel antitubercular agents. Herein, we report sixty-eight novel pyrrolyl substituted aryloxy-1,3,4-thiadiazoles synthesized by three-step optimization processes. Three-dimensional quantitative structure-activity relationships (3D-QSAR) were established for pyrrolyl substituted aryloxy-1,3,4-thiadiazole series of InhA inhibitors using the comparative molecular field analysis (CoMFA). Docking analysis of the crystal structure of ENR performed by using Surflex-Dock in Sybyl-X 2.0 software indicates the occupation of pyrrolyl substituted aryloxy 1,3,4-thiadiazole into hydrophobic pocket of InhA enzyme. Based on docking and database alignment rules, two computational models were established to compare their statistical results. The analysis of 3D contour plots allowed us to investigate the effect of different substituent groups at different positions of the common scaffold. In vitro testing of ligands using biological assays substantiated the efficacy of ligands that were screened through in silico methods. (C) 2015 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2015.03.001
• 作为产物：
  描述：

  1-Naphthol 2-cyanoethyl ether 在 盐酸 作用下， 以 水 为溶剂， 以90%的产率得到3-(萘-1-氧基)丙酸
  参考文献：
  名称：

  酸活化蒙脱石K-10介导的分子内酰化：简单方便地合成4-色满酮

  摘要：

  3-芳氧基丙酸在 AA.Mont.K-10 的存在下在甲苯中回流 30-45 分钟，以良好到极好的产率进行分子内环化。在邻位、间位、对位带有各种取代基的苯基环会发生这种环化反应。该方法涉及简单的后处理，适用于大规模制备。经多相酸处理的催化剂可以再生并最多使用三个循环，而活性损失最小。

  DOI：

  10.1016/j.tetlet.2021.153372

文献信息

• <i>ansa</i>-Ruthenium(II) Complexes of R₂NSO₂DPEN-(CH₂)_n(η⁶-Aryl) Conjugate Ligands for Asymmetric Transfer Hydrogenation of Aryl Ketones
  作者：Andrea Kišić、Michel Stephan、Barbara Mohar

  DOI：10.1002/adsc.201500288

  日期：2015.8.10

  New 3rd generation designer ansa‐ruthenium(II) complexes featuring N,C‐alkylene‐tethered N,N‐dialkylsulfamoyl‐DPEN/η6‐arene ligands, exhibited good catalytic performance in the asymmetric transfer hydrogenation (ATH) of various classes of (het)aryl ketones in formic acid/triethylamine mixture. In particular, benzo‐fused cyclic ketones furnished 98 to >99.9% ee using a low catalyst loading.

  新3次代设计师柄-钌（II）络合物配Ñ，Ç -亚烷基-拴系的Ñ，Ñ -dialkylsulfamoyl-DPEN /η 6个-arene配体，在各种类的不对称转移氢化（ATH）显示出良好的催化性能甲酸/三乙胺混合物中的（杂）芳基酮。特别是，在低催化剂负载下，苯并稠合的环状酮可提供98至99.9％ee的ee。
• [EN] (SUBSTITUTED)ACYL DIPEPTIDYL INHIBITORS OF THE ICE/ced-3 FAMILY OF CYSTEINE PROTEASES<br/>[FR] INHIBITEURS ACYLE(SUBSTITUE) DIPEPTIDYLE DE LA FAMILLE ICE/ced-3 DES CYSTEINES PROTEASES
  申请人：IDUN PHARMACEUTICALS INC

  公开号：WO2000023421A1

  公开（公告）日：2000-04-27

  This invention is directed to novel (substituted)acyl dipeptidyl ICE/ced-3 family inhibitor compounds. The invention is also directed to pharmaceutical compositions containing these compounds, as well as the use of such compositions in the treatment of patients suffering inflammatory, autoimmune and neurodegenerative diseases, for the prevention of ischemic injury, and for the preservation of organs that are to undergo a transplantation procedure.

  本发明涉及新型（取代）酰基二肽酶ICE / ced-3家族抑制剂化合物。本发明还涉及含有这些化合物的制药组合物，以及将这些组合物用于治疗患有炎症，自身免疫和神经退行性疾病的患者，预防缺血性损伤，并用于保护即将进行移植手术的器官。
• (Substituted)Acyl dipeptidyl inhibitors of the ICE/ced-3 family of cysteine proteases
  申请人：——

  公开号：US20040259804A1

  公开（公告）日：2004-12-23

  This invention is directed to novel (substituted) acyl dipeptidyl ICE/ced-3 family inhibitor compounds. The invention is also directed to pharmaceutical compositions containing these compounds, as well as the use of such compositions in the treatment of patients suffering inflammatory, autoimmune and neurodegenerative diseases, for the prevention of ischemic injury, and for the preservation of organs that are to undergo a transplantation procedure.

  本发明涉及新型（取代的）酰基二肽酰 ICE/ced-3 家族抑制剂化合物。本发明还涉及含有这些化合物的制药组合物，以及在治疗患有炎症、自身免疫和神经退行性疾病的患者、预防缺血性损伤以及保护即将进行移植手术的器官等方面使用这种组合物的用途。
• (Substituted)acyl dipeptidyl inhibitors of the ICE/ced-3 family of cysteine proteases
  申请人：——

  公开号：US20020091089A1

  公开（公告）日：2002-07-11

  This invention is directed to novel (substituted)acyl dipeptidyl ICE/ced-3 family inhibitor compounds. The invention is also directed to pharmaceutical compositions containing these compounds, as well as the use of such compositions in the treatment of patients suffering inflammatory, autoimmune and neurodegenerative diseases, for the prevention of ischemic injury, and for the preservation of organs that are to undergo a transplantation procedure.

  本发明涉及新型（取代）酰基二肽酶ICE/ced-3家族抑制剂化合物。本发明还涉及含有这些化合物的药物组合物，以及将这些组合物用于治疗患有炎症、自身免疫和神经退行性疾病的患者，预防缺血性损伤，以及保护即将进行移植手术的器官的用途。
• Cellulose compound, cellulose film, optical compensation sheet, polarizing plate, and liquid crystal display device
  申请人：Oya Toyohisa

  公开号：US20080107829A1

  公开（公告）日：2008-05-08

  A cellulose film, containing a cellulose compound of formula (I), wherein, R 16 , R 13 , and R 12 represent a hydrogen atom, or a group containing an aliphatic or aromatic group; —X 16 —, —X 13 —, and —X 12 — represent * 1 —O—, * 1 —OOC—, or * 1 —OOCNH—; n 1 represents an average polymerization degree of 10 to 1,500, and the following relationships are satisfied; DS 16 long<( DS 13 long +DS 12 long) Expression (I) 2.5≧( DS 13 long +DS 12 long +DS 16 long )>0.01  Expression (II) wherein DS 16 long , DS 13 long , and DS 12 long represent a substitution degree at the 6-, 3- or 2-position of the substituent having absorption at the longest wavelength, among the 3n 1 substituents on the 6-, 3- or 2-position; and said substituent has an absorption maximum wavelength at the longest wavelength in the range of 270 to 450 nm and a molar extinction coefficient of 2,000 to 1,000,000 for a solution of CH 3 —X 16 —R 16 , CH 3 —X 13 —R 13 or CH 3 —X 12 —R 12 corresponding to —X 16 —R 16 , —X 13 —R 13 or —X 12 —R 12 , respectively.

  一种纤维素薄膜，含有式(I)的纤维素化合物，其中，R16、R13和R12代表氢原子或含有脂肪族或芳香族基团的基团；—X16—、—X13—和—X12—代表*1—O—、*1—OOC—或*1—OOCNH—；n1表示10至1,500的平均聚合度，并满足以下关系式；DS16long < (DS13long + DS12long)式(I)2.5≧(DS13long + DS12long + DS16long) > 0.01  式(II)其中DS16long、DS13long和DS12long代表在6位、3位或2位取代基中吸收最长波长的取代基的取代度，而该取代基在270到450 nm范围内具有最长波长的吸收最大值，并且对应于—X16—R16、—X13—R13或—X12—R12的CH3—X16—R16、CH3—X13—R13或CH3—X12—R12的溶液的摩尔消光系数为2,000至1,000,000。