3-丁氧基羰基苯硼酸 | 827300-04-9

• 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: 3-丁氧基羰基苯硼酸
• 中文别名: (3-(丁氧羰基)苯基)硼酸
• 英文名称: 3-butoxycarbonylphenylboronic acid
• 英文别名: (3-butoxycarbonylphenyl)boronic acid
• CAS: 827300-04-9
• 化学式: C₁₁H₁₅BO₄
• 分子量: 222.049
• InChiKey: GXRBUIKBJAGBSJ-UHFFFAOYSA-N

物化性质

• 沸点：
  389.0±44.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2931900090

反应信息

• 作为反应物：
  描述：

  3-丁氧基羰基苯硼酸 在 trisodium tris(3-sulfophenyl)phosphine 、 palladium diacetate 、 sodium carbonate 、 N,N'-二环己基碳二亚胺 、 DPTS 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 8-(3-butoxycarbonylphenyl)-(3',5'-bis-O-(6-bromopentanoyl))-2'-deoxyguanosine
  参考文献：
  名称：

  Patchy Supramolecules as Versatile Tools To Probe Hydrophobicity in Nanoglobular Systems

  摘要：

  We describe precise supramolecules that enable the evaluation of the effective hydrophobicity of amphiphilic or "patchy" nanoglobular systems. These supramolecules exhibit the lower critical solution temperature phenomenon, which provides a quantitative measure of their effective hydrophobicity. Specifically, two isomeric 8-aryl-2'-deoxyguanosine derivatives with a transposed pair of methylene groups self-assemble into hexadecameric nanoglobular supramolecular G-quadruplexes (SGQ) that show large differences in their transition temperatures as determined by turbidity and differential scanning calorimetry studies. Molecular modeling studies suggested that differential clustering of the hydrophobic patches on the surface is responsible for the striking differences between the two isomeric supramolecules.

  DOI：

  10.1021/ja401373h
• 作为产物：
  描述：

  3-羧基苯硼酸 、 正丁醇 在 N,N'-二环己基碳二亚胺 、 DPTS 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以70%的产率得到3-丁氧基羰基苯硼酸
  参考文献：
  名称：

  Patchy Supramolecules as Versatile Tools To Probe Hydrophobicity in Nanoglobular Systems

  摘要：

  We describe precise supramolecules that enable the evaluation of the effective hydrophobicity of amphiphilic or "patchy" nanoglobular systems. These supramolecules exhibit the lower critical solution temperature phenomenon, which provides a quantitative measure of their effective hydrophobicity. Specifically, two isomeric 8-aryl-2'-deoxyguanosine derivatives with a transposed pair of methylene groups self-assemble into hexadecameric nanoglobular supramolecular G-quadruplexes (SGQ) that show large differences in their transition temperatures as determined by turbidity and differential scanning calorimetry studies. Molecular modeling studies suggested that differential clustering of the hydrophobic patches on the surface is responsible for the striking differences between the two isomeric supramolecules.

  DOI：

  10.1021/ja401373h

文献信息

• SOLID FORMS OF 3-(6-(1-(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL) CYCLOPROPANECARBOXAMIDO)-3-METHYLPYRIDIN-2-YL)BENZOIC ACID
  申请人：Keshavarz-Shokri Ali

  公开号：US20120277268A1

  公开（公告）日：2012-11-01

  The present invention relates to a substantially crystalline and free solid state form of 3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid (Form I), pharmaceutical compositions thereof, and methods of treatment therewith.

  本发明涉及一种3-(6-(1-(2,2-二氟苯并[d][1,3]二噁英-5-基)环丙基羧酰胺)-3-甲基吡啶-2-基)苯甲酸(Form I)的晶体和自由固态形式，以及其制备的药物组合物和治疗方法。
• Solid forms of 3-(6-(1-(2,2-difluorobenzo[D][1,3]dioxol-5-yl) cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid
  申请人：Keshavarz-Shokri Ali

  公开号：US08653103B2

  公开（公告）日：2014-02-18

  The present invention relates to a substantially crystalline and free solid state form of 3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)benzoic acid (Form I), pharmaceutical compositions thereof, and methods of treatment therewith.

  本发明涉及一种3-(6-(1-(2,2-二氟苯并[d][1,3]二氧戊基-5-基)环丙基羧酰胺)-3-甲基吡啶-2-基)苯甲酸（I 型）的晶体和无固态形式，以及其制备的药物组合物和治疗方法。
• Patchy Supramolecules as Versatile Tools To Probe Hydrophobicity in Nanoglobular Systems
  作者：Luis M. Negrón、Yazmary Meléndez-Contés、José M. Rivera

  DOI：10.1021/ja401373h

  日期：2013.3.13

  We describe precise supramolecules that enable the evaluation of the effective hydrophobicity of amphiphilic or "patchy" nanoglobular systems. These supramolecules exhibit the lower critical solution temperature phenomenon, which provides a quantitative measure of their effective hydrophobicity. Specifically, two isomeric 8-aryl-2'-deoxyguanosine derivatives with a transposed pair of methylene groups self-assemble into hexadecameric nanoglobular supramolecular G-quadruplexes (SGQ) that show large differences in their transition temperatures as determined by turbidity and differential scanning calorimetry studies. Molecular modeling studies suggested that differential clustering of the hydrophobic patches on the surface is responsible for the striking differences between the two isomeric supramolecules.