5-异丙基-2-甲基苯甲醛 | 1866-03-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 5-异丙基-2-甲基苯甲醛
• 中文别名: 2,2,4-二甲基-6-亚硝基苯甲醛(9CI)
• 英文名称: 5-isopropyl-2-methylbenzaldehyde
• 英文别名: 5-Isopropyl-2-methylbenzaldehyd；5-isopropyl-2-methyl-benzaldehyde；5-Isopropyl-2-methyl-benzaldehyd；1-Methyl-4-isopropyl-2-formyl-benzol；2-Formyl-p-cymol；2¹-Oxo-1.2-dimethyl-4-isopropyl-benzol；2-methyl-5-propan-2-ylbenzaldehyde
• CAS: 1866-03-1
• 化学式: C₁₁H₁₄O
• 分子量: 162.232
• InChiKey: MHYUKGZOUHPXRQ-UHFFFAOYSA-N

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：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2912299000

反应信息

• 作为反应物：
  描述：

  5-异丙基-2-甲基苯甲醛 在 sodium tetrahydroborate 、 盐酸 、 水 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 反应 1.0h， 生成 5-isopropyl-2-methyl-benzyl alcohol
  参考文献：
  名称：

  [EN] PYRROLO-PYRIDINE, PYRROLO-PYRIMIDINE AND RELATED HETEROCYCLIC COMPOUNDS
  [FR] COMPOSES DE PYRROLO-PYRIDINE, DE PYRROLO-PYRIMIDINE ET COMPOSES HETEROCYCLIQUES APPARENTES

  摘要：

  公开号：

  WO2006042102A3
• 作为产物：
  描述：

  5-isopropyl-2-methyl-benzyl alcohol 在 manganese(IV) oxide 、 苯 作用下， 生成 5-异丙基-2-甲基苯甲醛
  参考文献：
  名称：

  Watanabe et al., 1963, vol. 14, p. 111,114

  摘要：

  DOI：

文献信息

• Orthoamide, LIX. Formyl-aalen [Tris(diformylamino)methan] – ein neues Formylierungsmittel für aktivierte Aromaten/Orthoamides, LIX. Formyl-aalen [Tris(diformylamino)methane] – a New Formylating Reagent for Activated Aromatic Compounds
  作者：Willi Kantlehner、Erwin Haug、Oliver Scherr、Georg Ziegler

  DOI：10.1515/znb-2002-1116

  日期：2002.11.1

  In the presence of strong Lewis acids such as aluminum chloride or boron trichloride, formyl-aalen [tris(diformylamino)methane] (3) acts as a formylating reagent for aromatic alkane compounds and aromatic ethers. The orthoamide 3 delivers three formyl groups for the formylation process. Thus toluene, cumene, tert-butylbenzene, hexylbenzene, ο-xylene, ρ-cymene, biphenyl, anisole, diphenylether and 1

  在强路易斯酸（如氯化铝或三氯化硼）存在下，甲酰丙二烯 [三（二甲酰氨基）甲烷] (3) 作为芳烃化合物和芳醚的甲酰化试剂。orthoamide 3 为甲酰化过程提供三个甲酰基。因此，甲苯、枯烯、叔丁基苯、己基苯、邻二甲苯、对异丙基苯、联苯、苯甲醚、二苯醚和 1,3-二甲氧基苯可以在 1,2-二氯乙烷中甲酰化。在这些反应中，3 和氯化铝的使用摩尔比应为 1:6 至 1:9。
• New Formylating Agents − Preparative Procedures and Mechanistic Investigations
  作者：Alessandro Bagno、Willi Kantlehner、Oliver Scherr、Jens Vetter、Georg Ziegler

  DOI：10.1002/1099-0690(200108)2001:15<2947::aid-ejoc2947>3.0.co;2-r

  日期：2001.8

  investigated theoretically. Thus, the relative stability of the O- and N-protonated forms, as well as those of AlCl3 adducts, of several formylating agents − diformamide, triformamide, N,N,N′,N′-tetraformylhydrazine, and tris(diformylamino)methane − were determined in the gas phase and in water or DCE by means of DFT calculations at the B3LYP/6-311++G(d,p) level, the solvents being modeled with the IPCM method

  与甲酰胺相关的新甲酰化剂的反应性已在实验和理论上进行了研究。三（二甲酰氨基）甲烷 (2) 和几种芳烃在 1,2-二氯乙烷中，由 AlCl3 或 BCl3 催化，反应以良好的产率进行，得到相应的对位取代醛。还从理论上研究了活性亲电物质的性质。因此，几种甲酰化剂 - 二甲酰胺、三甲酰胺、N,N,N',N'-四甲酰肼和三（二甲酰氨基）甲烷的 O-和 N-质子化形式以及 AlCl3 加合物的相对稳定性- 在气相和水或 DCE 中通过 B3LYP/6-311++G(d,p) 水平的 DFT 计算确定，溶剂使用 IPCM 方法建模。
• POLYCYCLIC DIHYDROXY COMPOUNDS AND METHODS FOR PREPARATION
  申请人：Kamps Henk Jan

  公开号：US20070100156A1

  公开（公告）日：2007-05-03

  A dihydroxy aromatic compound having a Formula (I) wherein R 1 is selected from the group consisting of a cyano functionality, a nitro functionality, an aliphatic functionality having 1 to 10 carbons, an aliphatic ester functionality having 2 to 10 carbons, a cycloaliphatic ester functionality having 4 to 10 carbons and an aromatic ester functionality having 4 to 10 carbons; R 2 is selected from the group consisting of a cyano functionality, a nitro functionality, an aliphatic ester functionality having 2 to 10 carbons, a cycloaliphatic ester functionality having 4 to 10 carbons and an aromatic ester functionality having 4 to 10 carbons; and each R 3 and R 4 , at each occurrence, can be the same or different and are independently at each occurrence an aliphatic functionality having 1 to 10 carbons or a cycloaliphatic functionality having 3 to 10 carbons, “n” is an integer having a value 0 to 4 and “m” is an integer having a value 0 to 4.

  一种二羟基芳香化合物，其化学式为（I），其中R1选择自氰基、硝基、具有1-10个碳的脂肪基、具有2-10个碳的脂肪酸酯基、具有4-10个碳的环脂肪酸酯基和具有4-10个碳的芳香族酯基的群体中的一种；R2选择自氰基、硝基、具有2-10个碳的脂肪酸酯基、具有4-10个碳的环脂肪酸酯基和具有4-10个碳的芳香族酯基的群体中的一种；每个R3和R4在每次出现时可以相同或不同，并且在每次出现时独立地是具有1-10个碳的脂肪基或具有3-10个碳的环脂肪基，“n”是具有值0到4的整数，“m”是具有值0到4的整数。
• METHODS OF POLYMER PREPARATION USING POLYCYCLIC DIHYDROXY COMPOUNDS
  申请人：Kamps Henk Jan

  公开号：US20070260033A1

  公开（公告）日：2007-11-08

  Disclosed herein is a process for preparing a polymer comprising structural units derived from polycyclic dihydroxy compound having Formula (I), wherein R 1 is selected from the group consisting of a cyano functionality, a nitro functionality, an aliphatic functionality having 1 to 10 carbons, an aliphatic ester functionality having 2 to 10 carbons, a cycloaliphatic ester functionality having 4 to 10 carbons and an aromatic ester functionality having 4 to 10 carbons; R 2 is selected from the group consisting of a cyano functionality, a nitro functionality, an aliphatic ester functionality having 2 to 10 carbons, a cycloaliphatic ester functionality having 4 to 10 carbons and an aromatic ester functionality having 4 to 10 carbons; and each R 3 and R 4 , at each occurrence, can be the same or different and are independently at each occurrence an aliphatic functionality having 1 to 10 carbons or a cycloaliphatic functionality having 3 to 10 carbons, “n” is an integer having a value 0 to 4 and “m” is an integer having a value 0 to 4. The process comprises subjecting a polycyclic dihydroxy compound of Formula (I) to polymerization.

  本文公开了一种制备聚合物的方法，其中该聚合物的结构单元源自具有式（I）的多环二羟基化合物，其中R1选自以下组中的一种：具有1至10个碳的脂肪族官能团、具有2至10个碳的脂肪族酯官能团、具有4至10个碳的环脂肪族酯官能团、具有4至10个碳的芳香族酯官能团、氰基官能团和硝基官能团；R2选自以下组中的一种：具有2至10个碳的脂肪族酯官能团、具有4至10个碳的环脂肪族酯官能团、具有4至10个碳的芳香族酯官能团、氰基官能团和硝基官能团；每个R3和R4，在每次出现时可以相同或不同，并且在每次出现时都是独立的，可以是具有1至10个碳的脂肪族官能团或具有3至10个碳的环脂肪族官能团，“n”是一个整数，其值为0到4，“m”是一个整数，其值为0到4。该方法包括将式（I）的多环二羟基化合物进行聚合。
• Pyrrolo-Pyridine, Pyrrolo-Pyrimidine and Related Heterocyclic Compounds
  申请人：Yuan Jun

  公开号：US20080267887A1

  公开（公告）日：2008-10-30

  Pyrrolo-pyridine, pyrrolo-pyrimidine and related heterocyclic compounds analogues of the formula: wherein R, R 2 , R 5 , E, Z 1 , Z 3 , Z 4 , and Ar are defined herein. Such compounds are ligands of C5a receptors. Preferred pyrrolo-pyridine, pyrrolo-pyrimidine and related heterocyclic compounds of the invention bind to C5a receptors with high affinity and exhibit neutral antagonist or inverse agonist activity at C5a receptors. The present invention also relates to pharmaceutical compositions comprising such compounds, and to the use of such compounds in treating a variety of inflammatory, cardiovascular, and immune system disorders. In addition, the present invention provides labeled pyrrolo-pyridine, pyrrolo-pyrimidine and related heterocyclic compounds, which are useful as probes for the localization of C5a receptors.

  吡咯吡啶、吡咯嘧啶和相关杂环化合物的类似物的公式如下： 其中R，R2，R5，E，Z1，Z3，Z4和Ar在此定义。这些化合物是C5a受体的配体。本发明所述的优选吡咯吡啶、吡咯嘧啶和相关杂环化合物以高亲和力结合到C5a受体，并在C5a受体上表现出中性拮抗剂或反向激动剂活性。本发明还涉及包含这些化合物的药物组合物，并且涉及使用这些化合物治疗各种炎症、心血管和免疫系统疾病。此外，本发明提供了标记的吡咯吡啶、吡咯嘧啶和相关杂环化合物，这些化合物可用作C5a受体的定位探针。