4-羟基-2,3-二甲基-苯甲酸 | 6021-31-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 4-羟基-2,3-二甲基-苯甲酸
• 英文名称: 4-hydroxy-2,3-dimethylbenzoic acid
• 英文别名: 4-Hydroxy-2,3-dimethyl-benzoesaeure
• CAS: 6021-31-4
• 化学式: C₉H₁₀O₃
• 分子量: 166.177
• InChiKey: NGBXMLOGRLGZII-UHFFFAOYSA-N

物化性质

• 沸点：
  344.8±30.0 °C(Predicted)
• 密度：
  1.249±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-羟基-2,3-二甲基-苯甲酸 在 sodium hydroxide 、 硫酸 、 potassium carbonate 作用下， 以 甲醇 、 丙酮 为溶剂， 反应 73.0h， 生成 2,3-dimethyl-4-<1-(4-isobutylphenyl)ethoxy>benzoic acid
  参考文献：
  名称：

  Steroid 5α-Reductase: Comparative Study of Mechanism of Inhibition by Nonsteroids ONO-3805 and LY191704

  摘要：

  Two nonsteroids, ONO-3805 and LY191704, were evaluated as inhibitors of the human and rat 5 alpha-reductases (5 alpha R). ONO-3805 was prepared in a 12-step convergent synthesis. This compound is a potent inhibitor of the human and rat 5 alpha Rs, with more potent inhibition seen against the rat enzymes. The inhibition patterns of this compound were best fit to an uncompetitive model which suggests binding in a ternary complex with enzyme and NADP(+). Apparent K-i values of 27, 31, 1, and 0.5 nM versus testosterone were obtained with human type 1, human type 2, rat type 1, and rat type 2 5 alpha R, respectively. Multiple inhibition studies with ONO-3805 and NADP(+) support synergistic binding of these two inhibitors with all isozymes. LY191704 was also evaluated as an inhibitor of the human and rat 5 alpha Rs. This compound is a selective, competitive inhibitor of human type 1 5 alpha R. Poor inhibition was observed with human type 2 and rat types 1 and 2 5 alpha R. (C) 1996 Academic Press, Inc.

  DOI：

  10.1006/bioo.1996.0033
• 作为产物：
  描述：

  2,3-二甲基-4-硝基苯胺 在 ammonium hydroxide 、 硫酸 、 iron(II) sulfate 、 sodium nitrite 作用下， 生成 4-羟基-2,3-二甲基-苯甲酸
  参考文献：
  名称：

  Vene,J. et al., Bulletin de la Societe Chimique de France, 1963, p. 1813 - 1817

  摘要：

  DOI：

文献信息

• [EN] COPPER SALTS OF ORGANIC ACIDS AND USE THEREOF AS FUNGICIDES<br/>[FR] SELS DE CUIVRE D'ACIDES ORGANIQUES ET LEUR UTILISATION EN TANT QUE FONGICIDE
  申请人：ISAGRO SPA

  公开号：WO2004103074A1

  公开（公告）日：2004-12-02

  Compounds are described, having general formula (I): A . Cu wherein A represents the bibasic ion of an organic acid which can have the meanings (A1) - (A8) and Cu represents the copper 2+ ion; and the use of compounds having formula (I), individually or in a mixture, for the control of bacterial and fungal phytopathogens on vegetables or parts thereof.

  化合物被描述为具有一般式（I）：A . Cu，其中A代表有机酸的二元离子，可以具有意义（A1）-（A8），Cu代表铜2+离子；以及使用具有式（I）的化合物，单独或混合使用，用于控制蔬菜或其部分上的细菌和真菌植物病原体。
• [EN] NOVEL THYROID RECEPTOR LIGANDS AND METHOD<br/>[FR] NOUVEAUX LIGANDS DU RECEPTEUR DE LA THYROIDE ET PROCEDE
  申请人：KARO BIO AB

  公开号：WO1999000353A1

  公开（公告）日：1999-01-07

  (EN) Novel thyroid receptor ligands as provided which have general formula (I) in which: R1 is alkyl of 1 to 4 carbons or cycloalkyl of 3 to 7 carbons; R2 and R3 are the same or different and are hydrogen, halogen, alkyl of 1 to 3 carbons or cycloalkyl of 3 to 5 carbons, at least one of R2 and R3 being other than hydrogen; n is an integer from 0 to 4; R4 is an aliphatic hydrocarbon, an aromatic hydrocarbon, carboxylic acid ester thereof, alkenyl carboxylic acid or ester thereof, hydroxy, halogen, cyano, or a phosphonic acid or an ester thereof, or a pharmaceutically acceptable salt thereof. A method for treating diseases associated with metabolism dysfunction or which are dependent on the expression of a T3 regulated gene (such as obesity, hypercholesterolemia, osteoporosis, hypothyroidism and goiter) is also provided.(FR) L'invention concerne de nouveaux ligands du récepteur de la thyroïde, qui présentent la formule générale (I). Dans cette dernière, R1 représente alkyle de 1 à 4 atomes de carbone ou cycloalkyle de 3 à 7 atomes de carbone; R2 et R3 sont similaires ou différents et représentent hydrogène, halogène, alkyle de 1 à 3 atomes de carbone ou cycloalkyle de 3 à 5 atomes de carbone, au moins un élément parmi R2 et R3 sont autres que de l'hydrogène; n est un nombre entier compris entre 0 et 4; R4 est un hydrocarbure aliphatique, un hydrocarbure aromatique, un ester acide carboxylique de ce dernier, un acide carboxylique d'alkényle ou un ester de de dernier, hydroxy, halogène, cyano, ou un acide phosphonique ou un ester de ce dernier, ou un sel pharmaceutiquement acceptable de ce dernier. L'invention traite d'un procédé pour traiter les maladies associées à un dysfonctionnement du métabolisme ou qui sont dépendantes de l'expression d'un gène régulé T3 (telle que l'obésité, l'hypercholestérolémie, l'ostéoporose, l'hypothyroidisme et le goitre).

  新的甲状腺受体配体提供了通式（I），其中：R1为1到4个碳的烷基或3到7个碳的环烷基；R2和R3相同或不同，分别为氢、卤素、1到3个碳的烷基或3到5个碳的环烷基，其中至少一个R2和R3不是氢；n为0到4的整数；R4为脂肪烃、芳香烃、其羧酸酯、烯丙基羧酸或其酯、羟基、卤素、氰基、磷酸或其酯，或其药学上可接受的盐。还提供了一种治疗与代谢功能障碍或依赖T3调节基因表达的疾病相关的方法（如肥胖症、高胆固醇血症、骨质疏松症、甲状腺功能减退症和甲状腺肿）。
• Carboxylic acid compounds and medicinal compositions containing the same as the active ingredient
  申请人：Naganawa Atsushi

  公开号：US20070004716A1

  公开（公告）日：2007-01-04

  A compound represented by formula (I) wherein the symbols in the formula are the same meanings as those in specification, salts thereof, solvates thereof, or prodrugs thereof binds to DP receptor and shows antagonistic activity for DP receptor. Thus, it is useful for prevention and/or treatment of diseases such as allergic disease (e.g., allergic rhinitis, allergic conjunctivitis, atopic dermatitis, bronchial asthma and food allergy), systemic mastocytosis, disorders accompanied by systemic mast cell activation, anaphylaxis shock, bronchoconstriction, urticaria, eczema, diseases accompanied by itch (e.g., atopic dermatitis and urticaria), diseases (e.g., cataract, retinal detachment, inflammation, infection and sleeping disorders) which is generated secondarily as a result of behavior accompanied by itch (e.g., scratching and beating), inflammation, chronic obstructive pulmonary diseases, ischemic reperfusion injury, cerebrovascular accident, chronic rheumatoid arthritis, pleurisy, ulcerative colitis, etc. Since it specifically binds to DP receptor and binds weakly to other prostaglandins receptors, they can be pharmaceuticals having little side effect.

  化合物的化学式为（I），其中公式中的符号与说明书中的含义相同，其盐、溶剂化物或前药具有DP受体结合和DP受体拮抗活性。因此，它可用于预防和/或治疗过敏性疾病（如过敏性鼻炎、过敏性结膜炎、特应性皮炎、支气管哮喘和食物过敏）、全身性肥大细胞病、伴随全身性肥大细胞激活的疾病、过敏性休克、支气管收缩、荨麻疹、湿疹、伴有瘙痒的疾病（如特应性皮炎和荨麻疹）、由于瘙痒行为（如搔抓和敲打）引起的炎症、慢性阻塞性肺疾病、缺血再灌注损伤、脑血管意外、慢性类风湿性关节炎、胸膜炎、溃疡性结肠炎等疾病的治疗。由于它特异性地结合于DP受体，并且弱地结合于其他前列腺素受体，因此可以作为副作用较小的药物。
• Coordination-polymeric triethanolamineperchlorato(triflato)metal inner complexes as additives for synthetic polymers
  申请人：Wehner Wolfgang

  公开号：US20090105387A1

  公开（公告）日：2009-04-23

  Stabilizer system for chlorinated polymers, especially PVC, comprising at least one coordination-polymeric triethanolamineperchlorato(triflato)metal inner complex comprising the monomer unit of the formula (A) The stabilizer system may additionally comprise substituted cyanoacetylureas or/and 6-aminouracils or/and 3-aminocrotonic esters or/and hydantoins or/and monomeric or polymeric dihydropyridines or alkaline earth metal hydroxides or/and hydrotalcites or/and dawsonites or/and zeolites or/and glycidyl compounds or/and cyanamides or/and cyanoguanidines or/and melamines. In addition, phosphites or/and sterically hindered amines or/and NOR-HALS compounds may be present.

  氯化聚合物的稳定剂体系，特别是PVC，包括至少一种配位聚合三乙醇胺高氯酸盐（三氟乙酸盐）金属内部络合物，该络合物包括式（A）的单体单位。稳定剂系统还可以包括取代的氰乙酰脲或/和6-氨基尿嘧啶或/和3-氨基巴豆酸酯或/和恒化酮或/和单体或聚合二氢吡啶或碱土金属氢氧化物或/和水滑石或/和道森石或/和沸石或/和环氧丙烷化合物或/和氰胺或/和氰基脲或/和三聚氰胺。此外，磷酸酯或/和立体阻隔胺或/和NOR-HALS化合物也可能存在。
• STABILIZER SYSTEMS FOR POLYMERS CONTAINING HALOGEN
  申请人：Hacker Peter

  公开号：US20110275747A1

  公开（公告）日：2011-11-10

  The present invention relates to a stabilizer system for polymers containing halogen, comprising an alkaline earth metal double carbonate of the formula (A) (M 1 O) m* (M 2 O) n−m* (CO 2 ) o* (H 2 O) p (A) where M 1 and M 2 =various alkaline earth metals; m=from 0.9 to 1.1; n=from 1.9 to 2.1 and p=from 0 to 2.1; or n=from 3.9 to 4.1, and p=from 0 to 4.1; o=from 0 to 1.1 and at least one of the compounds selected from the group consisting of (B) and (C), where (B) is at least one nitrogen-containing organic compound selected from the group consisting of (B1) and (B2), where (B1) is a tert-alkanolamine and (B2) is an enaminone or a urea, and (C) is an alkaline earth metal aluminohydroxocarbonate of the formula (C) (M 1−x Zn x ) y Al 2 (OH) 4+2y CO 3* z H 2 O  (C) where M=magnesium or/and calcium; x=from 0 to 0.5; y=from 2 to 8, and z=from 0 to 12. The present invention further relates to compositions and articles comprising said stabilizer systems, and to processes for stabilizing a polymer containing halogen.

  本发明涉及一种用于含卤素聚合物的稳定剂系统，包括公式（A）的碱土金属双碳酸盐（M1O）m*（M2O）n-m*（CO2）o*（H2O）p（A），其中M1和M2为各种碱土金属；m为0.9至1.1；n为1.9至2.1且p为0至2.1；或n为3.9至4.1且p为0至4.1；o为0至1.1，并且至少选择来自组（B）和（C）的化合物之一，其中（B）是至少一种氮含有机化合物，选择自组（B1）和（B2），其中（B1）是一种叔丙醇胺，（B2）是一种恩酰酮或脲；（C）是一种公式（C）的碱土金属铝酸氢氧碳酸盐（M1−xZnx）yAl2（OH）4+2yCO3*z （C），其中M为镁或/和钙；x为0至0.5；y为2至8，z为0至12。本发明还涉及包含所述稳定剂系统的组合物和制品，以及用于稳定含卤素聚合物的工艺。