3-butoxy-benzoic acid ethyl ester | 178552-51-7

• 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: 3-butoxy-benzoic acid ethyl ester
• 英文别名: 3-Butyloxy-benzoesaeure-aethylester；3-Butoxy-benzoesaeure-aethylester；Ethyl 3-butoxybenzoate
• CAS: 178552-51-7
• 化学式: C₁₃H₁₈O₃
• mdl: MFCD20527423
• 分子量: 222.284
• InChiKey: XFMMBLDBQMBIJT-UHFFFAOYSA-N

物化性质

• 沸点：
  192-198 °C(Press: 38 Torr)
• 密度：
  1.022±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-butoxy-benzoic acid ethyl ester 在 sodium hydroxide 、 盐酸 、 水 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 3-丁氧基苯甲酸
  参考文献：
  名称：

  氨基甲酸酯肟—发现一系列新型FAAH抑制剂

  摘要：

  一系列新的肟氨基甲酸酯已被确定为内源性大麻素信号系统关键调节酶脂肪酸酰胺水解酶（FAAH）的有效抑制剂。在这封信中，介绍了这种新型FAAH抑制剂的发现和生物学评估背后的原理。讨论了选定靶标的体外和体内结果，以及抑制动力学和分子模型研究。1个

  DOI：

  10.1016/j.bmcl.2009.11.080
• 作为产物：
  描述：

  正溴丁烷 、 3-羟基苯甲酸乙酯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 1.0h， 生成 3-butoxy-benzoic acid ethyl ester
  参考文献：
  名称：

  氨基甲酸酯肟—发现一系列新型FAAH抑制剂

  摘要：

  一系列新的肟氨基甲酸酯已被确定为内源性大麻素信号系统关键调节酶脂肪酸酰胺水解酶（FAAH）的有效抑制剂。在这封信中，介绍了这种新型FAAH抑制剂的发现和生物学评估背后的原理。讨论了选定靶标的体外和体内结果，以及抑制动力学和分子模型研究。1个

  DOI：

  10.1016/j.bmcl.2009.11.080

文献信息

• [EN] PIPERIDINE-AMINO-BENZIMIDAZOLE DERIVATIVES AS INHIBITORS OF RESPIRATORY SYNCYTIAL VIRUS REPLICATION<br/>[FR] DERIVES PIPERIDINE-AMINO-BENZIMIDAZOLE EN TANT QU'INHIBITEURS DE LA REPLICATION DU VIRUS RESPIRATOIRE SYNCYTIAL
  申请人：TIBOTEC PHARM LTD

  公开号：WO2005058873A1

  公开（公告）日：2005-06-30

  The present invention concerns piperidine-amino-benzimidazoles having inhibitory activity on the replication of the respiratory syncytial virus and having the formula (I) their prodrugs, N-oxides, addition salts, quaternary amines, metal complexes and stereochemically isomeric forms wherein Q is C1-6alkyl optionally substituted with trifluorornethyl, C3-7cycloalkyl, Ar2, hydroxy, C1-4 alkoxy, C1-4alkylthio, Ar2-oxy-, Ar2-thio-, Ar2(CH2)noxy, Ar2(CH2)nthio, hydroxycarbonyl, aminocarbonyl, C1-4alkyl­carbonyl, Ar2carbonyl, C1-4alkoxycarbonyl, Ar2(CH2)ncarbonyl, aminocarbonyloxy, C1-4alkylcarbonyloxy, Ar2carbonyloxy, Ar2(CH2)ncarbonyloxy, C1-4alkoxy­ carbonyl(CH2)noxy, mono- or di(C1-4alkyl)aminocarbonyl, mono- or di(C1-4alkyl)-­aminocarbonyloxy, aminosulfonyl, mono-odi(C1-4alkyl)aminosulfonyl or a heterocycles selected from the group consisting of pyrrolidinyl, pyrrolyl, dihydropyrrolyl, imidazolyl, triazolyl, piperidinyl, homopiperidinyl, piperazinyl, morpholinyl, thiomorpholinyl, 1-oxo-thiomorpholinyl, 1,1-dioxothiomorpholinyl, pyridyl and tetrahydropyridyl, wherein each of said heterocycle may optionally be substituted with oxo or C1-6alkyl; G is a direct bond or optionally substituted Cl-10 loalkanediyl; R1 is Ar1 or a monocyclic or bicyclic heterocycle; one of R2a and R3a is C1-6 salkyl and the other one of R2a and R3a is hydrogen; in case R2a is different from hydrogen then R2b is hydrogen or C1-6alkyl, and R3b is hydrogen; in case R3a is different from hydrogen then R3b is hydrogen or C1-6alkyl, and R2b is hydrogen; t is 1, 2 or 3; Ar1 is phenyl or substituted phenyl; and Ar2 is phenyl or substituted phenyl. It further concerns their preparation and compositions comprising them, as well as their use as a medicine.

  本发明涉及具有抑制呼吸道合胞病毒复制活性的哌啶-氨基-苯并咪唑类化合物，其具有通式(I)，及其前药、N-氧化物、加成盐、季铵盐、金属络合物和立体化学异构体，其中Q为C1-6烷基，可选择性地被三氟甲基、C3-7环烷基、Ar2、羟基、C1-4烷氧基、C1-4烷基硫基、Ar2-氧-、Ar2-硫-、Ar2(CH2)n氧、Ar2(CH2)n硫、羟基羰基、氨基羰基、C1-4烷基羰基、Ar2羰基、C1-4烷氧基羰基、Ar2(CH2)n羰基、氨基羰基氧、C1-4烷基羰基氧、Ar2羰基氧、Ar2(CH2)n羰基氧、C1-4烷氧基羰基(CH2)n氧、单或二(C1-4烷基)氨基羰基、单或二(C1-4烷基)氨基羰基氧、氨基磺酰基、单或二(C1-4烷基)氨基磺酰基或选自吡咯烷基、吡咯基、二氢吡咯基、咪唑基、三唑基、哌啶基、高哌啶基、哌嗪基、吗啉基、硫代吗啉基、1-氧代-硫代吗啉基、1,1-二氧代-硫代吗啉基、吡啶基和四氢吡啶基的杂环，其中所述的每个杂环可选择性地被羰基或C1-6烷基取代；G为直接键或可选择性取代的C1-10亚烷基；R1为Ar1或单环或双环杂环；R2a和R3a中的一个是C1-6烷基，另一个是氢；如果R2a不同于氢，则R2b为氢或C1-6烷基，R3b为氢；如果R3a不同于氢，则R3b为氢或C1-6烷基，R2b为氢；t为1、2或3；Ar1为苯基或取代苯基；Ar2为苯基或取代苯基。本发明还涉及它们的制备方法和包含它们的组合物，以及它们作为药物的用途。
• Fluoroform: an Efficient Precursor for the Trifluoromethylation of Aromatic Esters by Sodium Diisopropylamide with Trialkylamines
  作者：Zhaomeng Han、Sihan Chen、Yongjun Tu、Xiongdong Lian、Gongyong Li

  DOI：10.1002/ejoc.201900250

  日期：2019.8.7

  for the first time by using trialkylamines as cation chelating‐agents to stabilize the isolated –CF3 ion to realize trifluoromethylation reaction. With this strategy, trifluoromethyl aromatic ketones could be effectively synthesized from fluoroform and aromatic esters with diisopropyl aminosodium (NaDA) and trialkylamines.

  短文本：该trifluoromethanide阴离子是首次通过使用三烷基胺如阳离子螯合剂剂以稳定分离制备- CF 3离子，实现三氟甲基化反应。通过这种策略，可以从氟仿和芳族酯与二异丙基氨基钠（NaDA）和三烷基胺有效地合成三氟甲基芳族酮。
• (Oxime)carbamoyl fatty acid amide hydrolase inhibitors
  申请人：——

  公开号：US20030195226A1

  公开（公告）日：2003-10-16

  The present invention relates to novel oxime carbamyl derivatives and pharmaceutical compositions comprising said derivatives which inhibit fatty acid amide hydrolase. These pharmaceutical compositions are useful for the treatment of conditions which can be effected by inhibiting fatty acid amide hydrolase including, but not limited to, neuropathic pain, emesis, anxiety, altering feeding behaviors, movement disorders, glaucoma, brain injury, and cardiovascular disease.

  本发明涉及新型肟羰基衍生物和包含该衍生物的药物组合物，其抑制脂肪酸酰胺水解酶。这些药物组合物对于治疗可以通过抑制脂肪酸酰胺水解酶而受到影响的疾病是有用的，包括但不限于神经病痛、呕吐、焦虑、改变进食行为、运动障碍、青光眼、脑损伤和心血管疾病。
• Piperdine-amino-benzimidazole derivatives as inhibitors of respiratory syncytial virus replication
  申请人：Bonfanti Jean-Francois

  公开号：US20070093659A1

  公开（公告）日：2007-04-26

  The present invention concerns piperidine-amino-benzimidazoles having inhibitory activity on the replication of the respiratory syncytial virus and having the formula their prodrugs, N-oxides, addition salts, quaternary amines, metal complexes and stereochemically isomeric forms wherein Q is C 1-6 alkyl optionally substituted with trifluoromethyl, C 3-7 cycloalkyl, Ar 2 , hydroxy, C 1-4 alkoxy, C 1-4 alkylthio, Ar 2 -oxy-, Ar 2 -thio-, Ar 2 (CH 2 ) n oxy, Ar 2 (CH 2 ) n thio, hydroxycarbonyl, aminocarbonyl, C 1-4 alkylcarbonyl, Ar 2 carbonyl, C 1-4 alkoxycarbonyl, Ar 2 (CH 2 ) n carbonyl, aminocarbonyloxy, C 1-4 alkylcarbonyloxy, Ar 2 carbonyloxy, Ar 2 (CH 2 ) n carbonyloxy, C 1-4 alkoxy-carbonyl(CH 2 ) n oxy, mono- or di(C 1-4 alkyl)aminocarbonyl, mono- or di(C 1-4 alkyl)-aminocarbonyloxy, aminosulfonyl, mono- or di(C 1-4 alkyl)aminosulfonyl or a heterocycles selected from the group consisting of pyrrolidinyl, pyrrolyl, dihydropyrrolyl, imidazolyl, triazolyl, piperidinyl, homopiperidinyl, piperazinyl, morpholinyl, thiomorpholinyl, 1-oxo-thiomorpholinyl, 1,1-dioxothiomorpholinyl, pyridyl and tetrahydropyridyl, wherein each of said heterocycle may optionally be substituted with oxo or C 1-6 alkyl; G is a direct bond or optionally substituted C 1-10 alkanediyl; R 1 is Ar 1 or a monocyclic or bicyclic heterocycle; one of R 2a and R 3a is C 1-6 alkyl and the other one of R 2a and R 3a is hydrogen; in case R 2a is different from hydrogen then R 2b is hydrogen or C 1-6 alkyl, and R 3b is hydrogen; in case R 3a is different from hydrogen then R 3b is hydrogen or C 1-6 alkyl, and R 2b is hydrogen; t is 1, 2 or 3; Ar 1 is phenyl or substituted phenyl; and Ar 2 is phenyl or substituted phenyl. It further concerns their preparation and compositions comprising them, as well as their use as a medicine.

  本发明涉及具有对呼吸合胞病毒复制具有抑制活性的哌啶基氨基苯并咪唑，其具有以下式子，它们的前药，N-氧化物，加成盐，季铵盐，金属配合物和立体化学异构体形式，其中Q是C1-6烷基，可选地被三氟甲基取代，C3-7环烷基，Ar2，羟基，C1-4烷氧基，C1-4烷基硫基，Ar2-氧基，Ar2-硫基，Ar2(CH2)noxy，Ar2(CH2)nthio，羟基羧酸，氨基羧酸，C1-4烷基羧酸，Ar2羧酸，C1-4烷氧羧酸，Ar2(CH2)ncarbonyl，氨基羧酸氧酯，C1-4烷基羧酸氧酯，Ar2羧酸氧酯，Ar2(CH2)ncarbonyloxy，C1-4烷氧基羧酸(CH2)noxy，单一或二(C1-4烷基)氨基羧酸，单一或二(C1-4烷基)氨基羧酸氧酯，氨基磺酰基，单一或二(C1-4烷基)氨基磺酰基或从吡咯烷基，吡咯基，二氢吡咯基，咪唑基，三唑基，哌啶基，同源哌啶基，哌嗪基，吗啉基，噻吗啉基，1-氧代噻吗啉基，1,1-二氧代噻吗啉基，吡啶基和四氢吡啶基中选择的杂环，其中每个所述杂环可选地被氧代或C1-6烷基取代；G是直接键或可选地取代的C1-10烷二基；R1是Ar1或单环或双环杂环；R2a和R3a中的一个是C1-6烷基，另一个是氢；在R2a与氢不同的情况下，R2b是氢或C1-6烷基，R3b是氢；在R3a与氢不同的情况下，R3b是氢或C1-6烷基，R2b是氢；t为1、2或3；Ar1为苯基或取代苯基；Ar2为苯基或取代苯基。本发明还涉及它们的制备和包含它们的组合物，以及它们作为药物的用途。
• PIPERIDINE-AMINO-BENZIMIDAZOLE DERIVATIVES AS INHIBITORS OF RESPIRATORY SYNCYTIAL VIRUS REPLICATION
  申请人：BONFANTI Jean-Francois

  公开号：US20080146613A1

  公开（公告）日：2008-06-19

  The present invention concerns piperidine-amino-benzimidazoles having inhibitory activity on the replication of the respiratory syncytial virus and having the formula their prodrugs, N-oxides, addition salts, quaternary amines, metal complexes and stereochemically isomeric forms wherein Q is C 1-6 alkyl optionally substituted with trifluoromethyl, C 3-7 cycloalkyl, Ar 2 , hydroxy, C 1-4 alkoxy, C 1-4 alkylthio, Ar 2 -oxy-, Ar 2 -thio-, Ar 2 (CH 2 ) n oxy, Ar 2 (CH 2 ) n thio, hydroxycarbonyl, aminocarbonyl, C 1-4 alkyl-carbonyl, Ar 2 -carbonyl, C 1-4 alkoxycarbonyl, Ar 2 (CH 2 ) n carbonyl, aminocarbonyloxy, C 1-4 alkylcarbonyloxy, Ar 2 -carbonyloxy, Ar 2 (CH 2 ) n carbonyloxy, C 1-4 alkoxy-carbonyl(CH 2 ) n oxy, mono- or di(C 1-4 alkyl)aminocarbonyl, mono- or di(C 1-4 alkyl)-aminocarbonyloxy, aminosulfonyl, mono- or di(C 1-4 alkyl)aminosulfonyl or a heterocycles selected from the group consisting of pyrrolidinyl, pyrrolyl, dihydropyrrolyl, imidazolyl, triazolyl, piperidinyl, homopiperidinyl, piperazinyl, morpholinyl, thiomorpholinyl, 1-oxo-thiomorpholinyl, 1,1-dioxothiomorpholinyl, pyridyl and tetrahydropyridyl, wherein each of said heterocycle may optionally be substituted with oxo or C 1-6 alkyl; G is a direct bond or optionally substituted C 1-10 alkanediyl; R 1 is Ar 1 or a monocyclic or bicyclic heterocycle; one of R 2a and R 3a is C 1-6 alkyl and the other one of R 2a and R 3a is hydrogen; in case R 2a is different from hydrogen then R 2b is hydrogen or C 1-6 alkyl, and R 3b is hydrogen; in case R 3a is different from hydrogen then R 3b is hydrogen or C 1-6 alkyl, and R 2b is hydrogen; t is 1, 2 or 3; Ar 1 is phenyl or substituted phenyl; and Ar 2 is phenyl or substituted phenyl. It further concerns their preparation and compositions comprising them, as well as their use as a medicine.

  本发明涉及对呼吸道合胞病毒复制具有抑制活性的哌啶基氨基苯并咪唑，其具有以下式子： 其中Q是C1-6烷基，可选地取代三氟甲基，C3-7环烷基，Ar2，羟基，C1-4烷氧基，C1-4烷基硫基，Ar2-氧基，Ar2-硫基，Ar2(CH2)noxy，Ar2(CH2)nthio，羟基羧酸，氨基羧酸，C1-4烷基羧酸，Ar2-羧酸，C1-4烷氧基羧酸，Ar2(CH2)ncarbonyl，氨基羧酸氧酸酯，C1-4烷基羧酸氧酸酯，Ar2-羧酸氧酸酯，Ar2(CH2)ncarbonyloxy，C1-4烷氧基-羧酸(CH2)noxy，单烷基或双烷基氨基羧酸，单烷基或双烷基氨基羧酸氧酸酯，氨基磺酰基，单烷基或双烷基氨基磺酰基或从吡咯烷基，吡咯基，二氢吡咯基，咪唑基，三唑基，哌啶基，同型哌啶基，哌嗪基，吗啉基，硫代吗啉基，1-氧代硫代吗啉基，1,1-二氧代硫代吗啉基，吡啶基和四氢吡啶基中选择的杂环，其中每个所述杂环可以选择地用氧代或C1-6烷基取代；G是直接键或可选取代的C1-10烷基二基基；R1是Ar1或单环或双环杂环；R2a和R3a中的一个是C1-6烷基，另一个是氢；如果R2a不同于氢，则R2b是氢或C1-6烷基，而R3b是氢；如果R3a不同于氢，则R3b是氢或C1-6烷基，而R2b是氢；t为1、2或3；Ar1为苯基或取代苯基；Ar2为苯基或取代苯基。本发明还涉及它们的制备和包含它们的组合物，以及它们作为药物的用途。