3-Isopropyl-4-methoxy-benzoesaeure | 33537-78-9

• 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-Isopropyl-4-methoxy-benzoesaeure
• 英文别名: 4-Methoxy-3-(propan-2-yl)benzoic acid；4-methoxy-3-propan-2-ylbenzoic acid
• CAS: 33537-78-9
• 化学式: C₁₁H₁₄O₃
• mdl: MFCD16303871
• 分子量: 194.23
• InChiKey: PQDZTSSEWJIYOO-UHFFFAOYSA-N

物化性质

• 熔点：
  162-163 °C
• 沸点：
  315.9±35.0 °C(Predicted)
• 密度：
  1.103±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Isopropyl-4-methoxy-benzoesaeure 在 磷化氢 、 氢碘酸 、 乙酸酐 作用下， 生成 3-异丙基-4-羟基苯甲酸
  参考文献：
  名称：

  Nozoe et al., Proceedings of the Japan Academy, 1950, vol. 26, # 10, p. 36

  摘要：

  DOI：
• 作为产物：
  描述：

  4-Oxo-4-(3'-isopropyl-4'-methoxyphenyl)butyric acid 在 sodium hypochlorite 作用下， 生成 3-Isopropyl-4-methoxy-benzoesaeure
  参考文献：
  名称：

  Sengupta et al., Journal of the Indian Chemical Society, 1959, vol. 36, p. 659,665

  摘要：

  DOI：

文献信息

• METHODS OF MODULATING NEUROTROPHIN-MEDIATED ACTIVITY
  申请人：VOHRA Rahul

  公开号：US20090082368A1

  公开（公告）日：2009-03-26

  Disclosed are compositions which modulate the interaction with nerve growth factor and precursors thereof with neurotrophic receptors. Also disclosed are methods of using the compositions of the invention, including methods of administration.

  揭示了一种调节神经生长因子及其前体与神经营养受体相互作用的组合物。还揭示了使用该发明的组合物的方法，包括给药方法。
• [EN] INHIBITORS OF ADENYLATE-FORMING ENZYME MENE<br/>[FR] INHIBITEURS DE L'ENZYME MENE FORMANT L'ADÉNYLATE CYCLASE
  申请人：MEMORIAL SLOAN KETTERING CANCER CENTER

  公开号：WO2020163673A1

  公开（公告）日：2020-08-13

  Provided herein are compounds of Formula (I) and pharmaceutically acceptable salts or tautomers thereof which may inhibit adenylate-forming enzymes. Also provided are pharmaceutical compositions, kits, uses, and methods involving the inventive compounds for the treatment and/or prevention of an infectious disease (e.g., bacterial infection (e.g., tuberculosis, methicillin- resistant Staphylococcus aureus)).

  本文提供了式（I）的化合物及其药用可接受的盐或互变异构体，这些化合物可能抑制腺苷酸形成酶。还提供了涉及这些创新化合物用于治疗和/或预防传染病（例如细菌感染（例如结核病、耐甲氧西林金黄色葡萄球菌））的药物组合物、试剂盒、用途和方法。
• Substituted benzoylguanidines, process for their preparation, their use
  申请人：Hoechst Aktiengesellschaft

  公开号：US05866610A1

  公开（公告）日：1999-02-02

  Substituted benzoylguanidines, process for their preparation, their use as a pharmaceutical or diagnostic, and pharmaceutical containing them. Described are benzoylguanidines of the formula I ##STR1## where R(1) to R(3) are H, Hal, (cyclo)alkyl, N.sub.3, CN or OH, alkyloxy, phenyl, phenoxy or benzoyl, and their pharmacologically acceptable salts, but with the exception of the compounds benzoylguanidine, 4-chlorobenzoylguanidine, 3,4-dichlorobenzoylguanidine and 3- or 4-methylbenzoylguanidine. They are obtained by reacting a compound II ##STR2## with guanidine, L being a leaving group.

  苯甲酰胍啉的替代物，其制备方法，作为药物或诊断试剂的用途，以及含有它们的药物。描述了符合下式I的苯甲酰胍啉##STR1##其中R(1)至R(3)为H，Hal，(环)烷基，N.sub.3，CN或OH，烷氧基，苯基，苯氧基或苯甲酰基，以及它们的药理学上可接受的盐，但不包括苯甲酰胍啉，4-氯苯甲酰胍啉，3,4-二氯苯甲酰胍啉和3-或4-甲基苯甲酰胍啉这些化合物。它们通过将化合物II##STR2##与胍啉反应获得，其中L是一个离去基团。
• HETERO RING-FUSED IMIDAZOLE DERIVATIVE HAVING AMPK ACTIVATING EFFECT
  申请人：Tonogaki Keisuke

  公开号：US20130184240A1

  公开（公告）日：2013-07-18

  Disclosed is a compound which is useful as an AMPK activator. A compound represented by the formula: its pharmaceutically acceptable salt, or a solvate thereof, wherein a group represented by the formula: is a group represented by the formula: R 1 is each independently halogen, hydroxy, cyano, nitro, carboxy, substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl or the like; m is an integer of 0 to 3; R 2 is hydrogen, or substituted or unsubstituted alkyl; X is —O—; and Y is substituted or unsubstituted aryl, or substituted or unsubstituted heteroaryl.

  揭示了一种作为AMPK激活剂有用的化合物。一种由以下公式表示的化合物：其药学上可接受的盐，或其溶剂化合物，其中由以下公式表示的基团：是由以下公式表示的基团：R1是各自独立的卤素、羟基、氰基、硝基、羧基、取代或未取代的烷基、取代或未取代的烯烃基或类似物；m是0到3的整数；R2是氢，或取代或未取代的烷基；X是—O—；Y是取代或未取代的芳基，或取代或未取代的杂环芳基。
• Benzothiophenes, benzofurans, and indoles useful in the treatment of insulin-resistance and hyperglycemia
  申请人：——

  公开号：US20020002187A1

  公开（公告）日：2002-01-03

  This invention provides compounds of Formula I having the structure 1 A is hydrogen, halogen, or OH; B and D are each, independently, hydrogen, halogen, CN, alkyl of 1-6 carbon atoms, aryl, aralkyl of 6-12 carbon atoms, hydroxyalkyl of 1-6 carbon atoms, hydroxyaralkyl of 6-12 carbon atoms, cycloalkyl of 3-8 carbon atoms, nitro, amino, —NR 1 R 1a , —NR 1 COR 1a , —NR 1 CO 2 R 1a , cycloalkylamino of 3-8 carbon atoms, morpholino, furan-2-yl, furan-3-yl, thiophen-2-yl, thiophen-3-yl, —COR 1b or OR; R is hydrogen, alkyl of 1-6 carbon atoms, —COR 1 , —(CH 2 ) n CO 2 R 1 , —CH(R 1a )CO 2 R 1 , —SO 2 R 1 , —(CH 2 ) m CH(OH)CO 2 R 1 , —(CH 2 ) m COCO 2 R 1 , —(CH 2 ) m CH═CHCO 2 R 1 , or —(CH 2 ) m O(CH 2 )CO 2 R 1 ; R 1 is hydrogen, alkyl of 1-6 carbon atoms, aralkyl of 6-12 carbon atoms, aryl, or CH 2 CO 2 R 1 ; R 1′ is hydrogen or alkyl of 1-6 carbon atoms E is S, SO, SO 2 , O, or NR 1c ; X is hydrogen, halogen, alkyl of 1-6 carbon atoms, alkenyl of 2-7 carbon atoms, CN, aryl, aralkyl of 6-12 carbon atoms, hydroxyalkyl of 1-6 carbon atoms, hydroxyaralkyl of 6-12 carbon atoms, perfluoroalkyl of 1-6 carbon atoms, alkoxy of 1-6 carbon atoms, aryloxy; arylalkoxy, nitro, amino, NR 2 R 2a , NR 2 COR 2a , cycloalkylamino of 3-8 carbon atoms, morpholino, alkylsulfanyl of 1-6 carbon atoms, arylsulfanyl, pyridylsulfanyl, 2-N,N-dimethylaminoethylsulfanyl, —OCH 2 CO 2 R 2b or —COR 2c ; Y is hydrogen, halogen, alkyl of 1-6 carbon atoms, aryl, aralkyl of 6-12 carbon atoms, hydroxyalkyl of 1-6 carbon atoms, hydroxyaralkyl of 6-12 carbon atoms, —OR 3 , SR 3 , NR 3 R 3a , —COR 3b , morpholine or piperidine; R 1a , R 1c , R 2 , R 2a R 3 , R 3a are each, independently, hydrogen, alkyl of 1-6 carbon atoms, aralkyl of 6-12 carbon atoms, or aryl; R 1b is alkyl of 1-6 carbon atoms or aryl; R 2b is hydrogen, alkyl of 1-6 carbon atoms; R 2c and R 3b are each, independently, alkyl of 1-6 carbon atoms, aryl, or aralkyl of 6-12 carbon atoms; C is hydrogen, halogen or OR 4 ; R 4 is hydrogen, alkyl of 1-6 carbon atoms, —CH(R 5 )W, —C(CH 3 ) 2 CO 2 R 6 , 5-thiazolidine-2,4-dione, —CH(R 7 )(CH 2 ) m CO 2 R 6 , —COR 6 , —PO 3 (R 6 ) 2 , —SO 2 R 6 , —(CH 2 ) p CH(OH)CO 2 R 6 , —(CH 2 ) p COCO 2 R 6 , —(CH 2 ) p CH═CHCO 2 R 6 , or —(CH2) p O(CH 2 ) q CO 2 R 6 ; R 5 is hydrogen, alkyl of 1-6 carbon atoms, aralkyl of 6-12 carbon atoms, aryl, —CH 2 (1H-imidazol-4-yl), —CH 2 (3-1H-indolyl), —CH 2 CH 2 (1,3-dioxo-1,3-dihydro-isoindol-2-yl), —CH 2 CH 2 (1-oxo-1,3-dihydro-isoindol-2-yl), —CH 2 (3-pyridyl), —CH 2 CO 2 H, or —(CH 2 ) n G; G is NR 6a R 7a , NR 6a COR 7a , 2 W is CO 2 R 6 , CONH 2 , CONHOH, CN, CONH(CH 2 ) 2 CN, 5-tetrazole, —PO 3 (R 6 ) 2 , —CH 2 OH, —CONR 6b CHR 7b , —CH 2 NR 6b CHR 7b CO 2 R 6 , —CH 2 OCHR 7b CO 2 R 6 —CH 2 Br, or —CONR 6b CHR 7b CO 2 R 6 ; R 6 , R 6a , R 7 , R 7a are each, independently, is hydrogen, alkyl of 1-6 carbon atoms, or aryl; R 6b is hydrogen or —COR 6c ; R 6c is alkyl of 1-6 carbon atoms or aryl; R 7b is hydrogen, alkyl of 1-6 carbon atoms, or hydroxyalkyl of 1-6 carbon atoms; Z 1 and Z 2 are each, independently, hydrogen, halogen, CN, alkyl of 1-6 carbon atoms, aryl, aralkyl of 6-12 carbon atoms, cycloalkyl of 3-8 carbon atoms, nitro, amino, —NR 1 R 1a , —NR 1 COR 1a , cycloalkylamino of 3-8 carbon atoms, morpholino, or OR 8 , or Z 1 and Z 2 may be taken together as a diene unit having the formula —CH═CR 9 —CR 10 ═CR 11 —; R 8 is hydrogen, alkyl of 1-6 carbon atoms, or aryl; R 9 , R 10 , and R 11 are each, independently, hydrogen, alkyl of 1-6 carbon atoms, aryl, halogen, hydroxy, or alkoxy of 1-6 carbon atoms m is 1 to 4 n is 1 or 2; p is 1 to 4; q is 1 to 4; or a pharmaceutically acceptable salt thereof, which are useful in treating metabolic disorders related to insulin resistance or hyperglycemia.

  本发明提供了具有结构式I的化合物： 其中1A是氢、卤素或OH； B和D分别是氢、卤素、CN、1-6个碳原子的烷基、6-12个碳原子的芳基、6-12个碳原子的芳基烷基、1-6个碳原子的羟基烷基、6-12个碳原子的羟基芳基烷基、3-8个碳原子的环烷基、硝基、氨基、—NR1R1a、—NR1COR1a、—NR1CO2R1a、3-8个碳原子的环烷基氨基、吗啉基、呋喃-2-基、呋喃-3-基、噻吩-2-基、噻吩-3-基、—COR1bor OR； R是氢、1-6个碳原子的烷基、—COR1、—（CH2）nCO2R1、—CH（R1a）CO2R1、—SO2R1、—（CH2）mCH（OH）CO2R1、—（CH2）mCOCO2R1、—（CH2）mCH═CHCO2R1或—（CH2）mO（CH2）CO2R1； R1是氢、1-6个碳原子的烷基、6-12个碳原子的芳基烷基、芳基或CH2CO2R1； R1'是氢或1-6个碳原子的烷基； E是S、SO、SO2、O或NR1c； X是氢、卤素、1-6个碳原子的烷基、2-7个碳原子的烯基、CN、6-12个碳原子的芳基烷基、1-6个碳原子的羟基烷基、6-12个碳原子的羟基芳基烷基、1-6个碳原子的全氟烷基、1-6个碳原子的烷氧基、芳氧基、芳基烷氧基、硝基、氨基、NR2R2a、NR2COR2a、3-8个碳原子的环烷基氨基、吗啉基、1-6个碳原子的烷基硫醇、芳基硫醇、吡啶基硫醇、2-N，N-二甲基氨基乙基硫醇、—OCH2CO2R2bor—COR2c； Y是氢、卤素、1-6个碳原子的烷基、芳基、6-12个碳原子的芳基烷基、1-6个碳原子的羟基烷基、6-12个碳原子的羟基芳基烷基、—OR3、SR3、NR3R3a、—COR3b、吗啉或哌啶； R1a、R1c、R2、R2a、R3、R3a各自独立地是氢、1-6个碳原子的烷基、6-12个碳原子的芳基烷基或芳基； R1b是1-6个碳原子的烷基或芳基； R2b是氢或1-6个碳原子的烷基； R2c和R3b各自独立地是1-6个碳原子的烷基、芳基或6-12个碳原子的芳基烷基； C是氢、卤素或OR4； R4是氢、1-6个碳原子的烷基、—CH（R5）W、—C（CH3）2CO2R6、5-噻唑烷-2,4-二酮、—CH（R7）（CH2）mCO2R6、—COR6、—PO3（R6）2、—SO2R6、—（CH2）pCH（OH）CO2R6、—（CH2）pCOCO2R6、—（CH2）pCH═CHCO2R6或—（CH2）pO（CH2）qCO2R6； R5是氢、1-6个碳原子的烷基、6-12个碳原子的芳基烷基、芳基、—CH2（1H-咪唑-4-基）、—CH2（3-1H-吲哚基）、—CH2CH2（1,3-二氢-2-氮杂萘-2-基）、—CH2CH2（1-氧代-1,3-二氢-2-氮杂萘-2-基）、—CH2（3-吡啶基）、—CH2CO2H或—（CH2）nG； G是NR6aR7a、NR6aCOR7a、2W是CO2R6、CONH2、CONHOH、CN、CONH（CH2）2CN、5-四唑、—PO3（R6）2、—CH2OH、—CONR6bCHR7b、—CH2NR6bCHR7bCO2R6、—CH2OCHR7bCO2R6—CH2Br或—CONR6bCHR7bCO2R6； R6、R6a、R7、R7a各自独立地是氢、1-6个碳原子的烷基或芳基； R6b是氢或—COR6c； R6c是1-6个碳原子的烷基或芳基； R7b是氢、1-6个碳原子的烷基或1-6个碳原子的羟基烷基； Z1和Z2各自独立地是氢、卤素、CN、1-6个碳原子的烷基、芳基、6-12个碳原子的芳基烷基、3-8个碳原子的环烷基、硝基、氨基、—NR1R1a、—NR1COR1a、3-8个碳原子的环烷基氨基、吗啉基或OR8，或Z1和Z2可以作为具有式—CH═CR9—CR10═CR11—的二烯单元一起取代； R8是氢、1-6个碳原子的烷基或芳基； R9、R10和R11各自独立地是氢、1-6个碳原子的烷基、芳基、卤素、羟基或1-6个碳原子的烷氧基； m为1至4； n为1或2； p为1至4； q为1至4； 或其药学上可接受的盐，其用于治疗与胰岛素抵抗或高血糖相关的代谢紊乱。