2-(2,2-Dimethylpropyl)benzoic acid | 51351-79-2

• 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: 2-(2,2-Dimethylpropyl)benzoic acid
• 英文别名: o-Neopentylbenzoesaeure
• CAS: 51351-79-2
• 化学式: C₁₂H₁₆O₂
• mdl: MFCD09260827
• 分子量: 192.258
• InChiKey: WZPYTOSIMXYFQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(2,2-Dimethylpropyl)benzoic acid 在 sodium hydroxide 、 lithium aluminium tetrahydride 、 chromium trioxide-pyridine complex 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醚 、 溶剂黄146 、 苯 为溶剂， 反应 19.75h， 生成 2,2-dimethyl-tetralin
  参考文献：
  名称：

  Intramolecular Reactivity of Arylcarbenes: Derivatives of o-Tolylcarbene

  摘要：

  Various CH(2)X groups have been attached to the ortho position of phenylcarbene. If 2'- or 3'-C-H bonds are present, as in 23 (X = Me), 71 (X = CMe(3)), and 58 (X = SiMe(3)), C-H insertion leading to five- or six-membered rings predominates in the gas phase and competes with intermolecular reactions in solution. The formation of benzocyclobutenes via insertion into 1'-C-H bonds is a very minor reaction path of 23 and 71. In contrast, 58 produces substantial amounts of the benzocyclobutene 59 by way of C-Si insertion, particularly in the gas phase. Insertion into the Si-Me bonds of 58 also occurs while the C-F bonds of 37 (X = CF3) and 50 (X = Fl are inert. In the gas phase, 37 and 50 give mainly benzocyclobutenes whereas intermolecular reactions prevail in solution. The effects of sensitization and of solvent polarity suggest that benzocyclobutenes arise from singlet arylcarbenes. The amount of carbene-carbene rearrangement decreases in the order 7 (X = H) > 37 (X = CF3) > 23 (X = Me); no rearrangement was observed with 50 (X = Fl, 58 (X = SiMe(3)), and 71 (X = CMe(3)).

  DOI：

  10.1021/jo00093a014
• 作为产物：
  描述：

  邻甲基氯化苄 在 potassium permanganate 、 hydroxide 作用下， 以 吡啶 为溶剂， 生成 2-(2,2-Dimethylpropyl)benzoic acid
  参考文献：
  名称：

  新戊基衍生物的化学：I.苄基格氏试剂与叔丁基卤化物的反应性。新戊基苯甲酸的合成及热力学解离常数

  摘要：

  苄基卤化镁与叔丁基卤的反应除生成新戊基苯外，还生成邻位和对叔丁基甲苯。已经研究了（i）两种反应物中都存在的卤原子，（ii）所用镁的纯度，（iii）进行反应的溶剂和（iv）取代基中的取代基的影响。格氏试剂的芳环。还研究了叔丁基氯化镁与4-烷基苄基氯的反应。

  DOI：

  10.1016/s0040-4020(01)92843-1

文献信息

• SUBSTITUTED THIAZOLIDINEDIONE INDAZOLES, INDOLES AND BENZOTRIAZOLES AS ESTROGEN-RELATED RECEPTOR-a MODULATORS
  申请人：Bignan Gilles

  公开号：US20110294780A1

  公开（公告）日：2011-12-01

  The present invention relates to compounds of Formula (I), methods for preparing these compounds, compositions, intermediates and derivatives thereof and for treating a condition including but not limited to ankylosing spondylitis, artherosclerosis, arthritis (such as rheumatoid arthritis, infectious arthritis, childhood arthritis, psoriatic arthritis, reactive arthritis), bone-related diseases (including those related to bone formation), breast cancer (including those unresponsive to anti-estrogen therapy), cardiovascular disorders, cartilage-related disease (such as cartilage injury/loss, cartilage degeneration, and those related to cartilage formation), chondrodysplasia, chondrosarcoma, chronic back injury, chronic bronchitis, chronic inflammatory airway disease, chronic obstructive pulmonary disease, diabetes, disorders of energy homeostasis, gout, pseudogout, lipid disorders, metabolic syndrome, multiple myeloma, obesity, osteoarthritis, osteogenesis imperfecta, osteolytic bone metastasis, osteomalacia, osteoporosis, Paget's disease, periodontal disease, polymyalgia rheumatica, Reiter's syndrome, repetitive stress injury, hyperglycemia, elevated blood glucose level, and insulin resistance.

  本发明涉及式(I)的化合物，制备这些化合物的方法，组合物，中间体及其衍生物，并用于治疗包括但不限于强直性脊柱炎，动脉粥样硬化，关节炎（如类风湿关节炎，感染性关节炎，儿童关节炎，银屑病性关节炎，反应性关节炎），与骨相关的疾病（包括与骨形成有关的疾病），乳腺癌（包括对抗雌激素治疗无效的癌症），心血管疾病，软骨相关疾病（如软骨损伤/丧失，软骨退化以及与软骨形成有关的疾病），软骨发育不良，软骨肉瘤，慢性腰部损伤，慢性支气管炎，慢性炎症性气道疾病，慢性阻塞性肺疾病，糖尿病，能量稳态紊乱，痛风，假性痛风，脂质紊乱，代谢综合征，多发性骨髓瘤，肥胖，骨关节炎，遗传性骨发育不全，骨溶解性骨转移，软骨软化症，骨质疏松症，帕金森病，牙周病，多肌痛风，Reiter综合征，重复性应激损伤，高血糖，血糖水平升高和胰岛素抵抗等病症的方法。
• COMPOSITIONS AND METHODS FOR THE TREATMENT OF BLOOD CLOTTING DISORDERS
  申请人：Kandula Mahesh

  公开号：US20150119436A1

  公开（公告）日：2015-04-30

  The invention relates to the compounds of formula I and formula II or its pharmaceutical acceptable salts, as well as polymorphs, solvates, enantiomers, stereoisomers and hydrates thereof. The pharmaceutical compositions comprising an effective amount of compounds of formula I or formula II; and methods for treating or preventing blood clotting disorders may be formulated for oral, buccal, rectal, topical, transdermal, transmucosal, intravenous, parenteral administration, syrup, or injection. Such compositions may be used to treatment of strokes in those with atrial fibrillation due to causes other than heart valve disease, and at least one additional risk factor for stroke (congestive heart failure, hypertension, age, diabetes, and prior stroke), and to prevent the formation of blood clots in the veins in adults operated to replace a hip or knee.

  该发明涉及公式I和公式II的化合物或其药用可接受的盐，以及其多晶型、溶剂合物、对映体、立体异构体和水合物。包括有效量的公式I或公式II化合物的药物组合物；以及治疗或预防血液凝块性疾病的方法可能制备为口服、颊下、直肠、局部、经皮、经粘膜、静脉内、肠道、糖浆或注射。这些组合物可用于治疗由于非心脏瓣膜疾病引起的房颤患者中的中风，并且至少有一种额外的中风风险因素（充血性心力衰竭、高血压、年龄、糖尿病和先前中风），以及预防成年人在接受髋关节或膝关节置换手术后静脉形成血栓。
• Method for producing an aromatic compound having an alkyl group with at least three carbon atoms
  申请人：TORAY INDUSTRIES, INC.

  公开号：EP0985649A2

  公开（公告）日：2000-03-15

  Aromatic compounds having an alkyl group with at least 3 carbon atoms are produced in a process comprising at least one of the following steps: (1) a step of contacting a starting material that contains an aromatic compound having a branched alkyl group with at least 3 carbon atoms, with a zeolite-containing catalyst in a liquid phase in the presence of hydrogen therein, thereby changing the position of the carbon atoms of the alkyl group bonding to the aromatic ring of the compound; (2) a step of contacting a starting material that contains an aromatic compound having a branched alkyl group with at least 3 carbon atoms, with a catalyst containing zeolite and containing rhenium and/or silver, in a liquid phase, thereby changing the position of the carbon atoms of the alkyl group bonding to the aromatic ring of the compound; (3) a step of contacting a halogenated aromatic compound having an alkyl group with at least 3 carbon atoms, with an acid-type catalyst, thereby isomerizing the compound; and (4) a step of treating a mixture of isomers of an aromatic compound having an alkyl group with at least 3 carbon atoms, with a zeolite adsorbent that contains at least one exchangable cation selected from alkali metals, alkaline earth metals, lead, thallium and silver, thereby separating a specific isomer from the isomer mixture through adsorption.

  具有至少 3 个碳原子烷基的芳香族化合物的生产工艺至少包括以下一个步骤： (1) 将含有至少 3 个碳原子的支链烷基的芳香族化合物的起始原料在液相中与含沸石的催化剂在氢存在的情况下接触，从而改变烷基的碳原子与化合物的芳香环键合的位置； (2) 将含有芳香族化合物的起始原料与含沸石和含铼和/或银的催化剂在液相中接触，该芳香族化合物具有至少 3 个碳原子的支链烷基，从而改变烷基碳原子与化合物芳香环键合的位置； (3) 将具有至少 3 个碳原子的烷基的卤代芳香族化合物与酸型催化剂接触，从而使该化合物异构化；以及 (4) 用沸石吸附剂处理具有至少 3 个碳原子的烷基的芳香族化合物的异构体混合物，该沸石吸附剂含有至少一种选自碱金属、碱土金属、铅、铊和银的可交换阳离子，从而通过吸附从异构体混合物中分离出特定的异构体。
• ACTINIC-ENERGY-RAY-CURABLE INK COMPOSITION FOR OVERPRINTING
  申请人：Matsui Chemical Co., Ltd.

  公开号：EP1762600A1

  公开（公告）日：2007-03-14

  There is provided an active energy curable composition which is suitable as an ink composition for multicoat printing such as multi-color coating. The active energy curable ink composition for multicoat printing comprises (A) a urethane compound comprising a reaction product of a polyol component with a polyisocyanate component having no aromatic ring structure, (B) a resin having an acid value of 5 to 100 mgKOH/g and (C) a reactive diluent having radically polymerizable double bond, in which at least one of the compound (A) and the resin (B) has a radically polymerizable double bond, and only a compound having 1 to 3 radically polymerizable double bonds and having a surface tension of not more than 39 mN/m (at 20°C) is used as the reactive diluent (C).

  本发明提供了一种活性能量固化组合物，该组合物适用于多色涂料等多涂层印刷的油墨组合物。这种用于多色涂料印刷的活性能量固化油墨组合物包括：(A) 由多元醇组分与无芳香环结构的多异氰酸酯组分的反应产物组成的聚氨酯化合物；(B) 酸值为 5 至 100 mgKOH/g 的树脂；(C) 具有可辐射聚合双键的活性稀释剂、其中，化合物（A）和树脂（B）中至少有一种具有可辐射聚合的双键，只有具有 1 至 3 个可辐射聚合的双键且表面张力不超过 39 mN/m（20°C 时）的化合物才可用作反应性稀释剂（C）。
• Nail enamels containing triol or glycol esters
  申请人：Revlon Consumer Products Corporation

  公开号：EP0613677B1

  公开（公告）日：2001-07-04