3-(甲氧基羰基)-[1,1-联苯]-3-羧酸 | 893736-81-7

• 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-(甲氧基羰基)-[1,1-联苯]-3-羧酸
• 英文名称: 3'-(methoxycarbonyl)biphenyl-3-carboxylic acid
• 英文别名: 3'-[(methyloxy)carbonyl]-3-biphenylcarboxylic acid；3-(3-Methoxycarbonylphenyl)benzoic acid
• CAS: 893736-81-7
• 化学式: C₁₅H₁₂O₄
• 分子量: 256.258
• InChiKey: CJWQBLCGSMIQJV-UHFFFAOYSA-N

物化性质

• 沸点：
  468.5±38.0 °C(Predicted)
• 密度：
  1.249±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(3-Methoxycarbonylphenyl)benzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(3-Methoxycarbonylphenyl)benzoic acid
CAS number: 893736-81-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C15H12O4
Molecular weight: 256.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(甲氧基羰基)-[1,1-联苯]-3-羧酸 、 2-苯乙胺 在 PS-carbodiimide resin 、 1-羟基苯并三唑 、 羟胺 作用下， 以 N-甲基吡咯烷酮 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 49.0h， 以55%的产率得到N-hydroxy-N'-(2-phenylethyl)biphenyl-3,3'-dicarboxamide
  参考文献：
  名称：

  [EN] N-HYDROXY-NAPHTHALENE DICARBOXAMIDE AND N-HYDROXY-BIPHENYL-DICARBOXAMIDE COMPOUNDS AS HISTONE DEACETYLASE INHIBITORS
  [FR] COMPOSÉS N-HYDROXY-NAPHTALÈNE DICARBOXAMIDE ET N-HYDROXY-BIPHÉNYL-DICARBOXAMIDE COMME INHIBITEURS DE L'HISTONE DÉSACÉTYLASE

  摘要：

  本发明涉及一类新型的N-羟基-萘二甲酰胺和N-羟基联苯二甲酰胺衍生物。N-羟基-萘二甲酰胺和N-羟基联苯二甲酰胺化合物可用于治疗癌症。N-羟基-萘二甲酰胺和N-羟基联苯二甲酰胺化合物还可以抑制组蛋白去乙酰化酶，并适用于选择性诱导末端分化、阻止肿瘤细胞生长和/或凋亡，从而抑制这些细胞的增殖。因此，本发明的化合物可用于治疗具有肿瘤细胞增殖特征的患者。本发明的化合物也可用于预防和治疗TRX介导的疾病，如自身免疫、过敏和炎症性疾病，以及中枢神经系统（CNS）疾病的预防和/或治疗，如神经退行性疾病。本发明还提供包含N-羟基-萘二甲酰胺和N-羟基联苯二甲酰胺衍生物的制药组合物和这些制药组合物的安全用量方案，易于遵循，并在体内产生治疗有效量的N-羟基-萘二甲酰胺和N-羟基联苯二甲酰胺衍生物。

  公开号：

  WO2009045385A1
• 作为产物：
  描述：

  间溴苯甲酸 、 3-甲氧基羰基苯硼酸 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium phosphate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 以54%的产率得到3-(甲氧基羰基)-[1,1-联苯]-3-羧酸
  参考文献：
  名称：

  针对抗生素抗性酶-Oxacillinase-48的聚焦片段文库：合成，结构评估和抑制剂设计

  摘要：

  当在医学界中治疗细菌感染时，β-内酰胺抗生素至关重要。然而，目前它们的效用受到β-内酰胺抗性的出现和扩散的威胁。对β-内酰胺抗生素最普遍的耐药机制是β-内酰胺酶的表达。克服由β-内酰胺酶引起的抗性的一种方法是开发β-内酰胺酶抑制剂，如今临床上已经批准了几种β-内酰胺酶抑制剂，例如阿维巴坦。我们的研究重点是oxacillinase-48（OXA-48），据报道该酶在世界范围内迅速传播，通常在大肠杆菌和肺炎克雷伯菌中得到鉴定。为了指导抑制剂的设计，我们使用了不同取代的3-芳基和3-杂芳基苯甲酸来探测OXA-48的活性位点，以进行有用的酶-抑制剂相互作用。在本研究中，合成了包含49个3-取代的苯甲酸衍生物的聚焦片段文库，并对其进行了生化表征。基于从33片段的酶复合物晶体学数据，片段可以被归类为R 1或R 2个可以通过总体结合构象相对于粘合剂到R的结合1和R 2亚胺培南的侧基。此外，发现了对未来抑

  DOI：

  10.1016/j.ejmech.2017.12.085

文献信息

• [EN] PIPERIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY<br/>[FR] DÉRIVÉS DE PIPÉRIDINE EN TANT QUE MODULATEURS D'ACTIVITÉ DE RÉCEPTEUR DE CHIMIOKINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2009015166A1

  公开（公告）日：2009-01-29

  The present application describes modulators of MIP-1 of formula (I) : or stereoisomers or pharmaceutically acceptable salts thereof, wherein m, Q, T, W, Z, R1, R3, R4, R5, R5a and R5b, are as set forth above. In addition, methods of treating and preventing inflammatory diseases such as asthma and allergic diseases, as well as autoimmune pathologies such as rheumatoid arthritis and atherosclerosis using the modulators are disclosed.

  本申请描述了公式（I）的MIP-1调节剂：或其立体异构体或药用可接受的盐，其中m、Q、T、W、Z、R1、R3、R4、R5、R5a和R5b如上所述。此外，还公开了利用这些调节剂治疗和预防哮喘和过敏性疾病等炎症性疾病，以及类风湿关节炎和动脉粥样硬化等自身免疫病理的方法。
• Silinane compounds as cysteine protease inhibitors
  申请人：Link O. John

  公开号：US20070088001A1

  公开（公告）日：2007-04-19

  The present invention is directed to compounds that are inhibitors of cysteine proteases, in particular, cathepsins B, K, L, F, and S and are therefore useful in treating diseases mediated by these proteases. The present invention is also directed to pharmaceutical compositions comprising these compounds and processes for preparing them. The present invention is also directed to the use of these inhibitors in combination with a therapy that causes a deleterious immune response in patients receiving the therapy.

  本发明涉及一种抑制半胱氨酸蛋白酶的化合物，特别是抑制B、K、L、F和S型蛋白酶，因此可用于治疗由这些蛋白酶介导的疾病。本发明还涉及包含这些化合物的制药组合物和其制备方法。本发明还涉及在治疗引起患者免疫反应不良的疗法中与这些抑制剂的联合使用。
• N-HYDROXY-NAPHTHALENE DICARBOXAMIDE AND N-HYDROXY-BIPHENYL-DICARBOXAMIDE COMPOUNDS AS HISTONE DEACETYLASE INHIBITORS
  申请人：Kattar Solomon

  公开号：US20100216796A1

  公开（公告）日：2010-08-26

  The present invention relates to a novel class of N-hydroxy-naphthalene dicarboxamide and N-hydroxy-biphenyl-dicarboxamide derivatives. The N-hydroxy-naphthalene dicarboxamide and N-hydroxy-biphenyl-dicarboxamide compounds can be used to treat cancer. The N-hydroxy-naphthalene dicarboxamide and N-hydroxy-biphenyl-dicarboxamide compounds can also inhibit histone deacetylase and are suitable for use in selectively inducing terminal differentiation, and arresting cell growth and/or apoptosis of neoplastic cells, thereby inhibiting proliferation of such cells. Thus, the compounds of the present invention are useful in treating a patient having a tumor characterized by proliferation of neoplastic cells. The compounds of the invention may also be useful in the prevention and treatment of TRX-mediated diseases, such as autoimmune, allergic and inflammatory diseases, and in the prevention and/or treatment of diseases of the central nervous system (CNS), such as neurodegenerative diseases. The present invention further provides pharmaceutical compositions comprising the N-hydroxy-naphthalene dicarboxamide and N-hydroxy-biphenyl-dicarboxamide derivatives and safe dosing regimens of these pharmaceutical compositions, which are easy to follow, and which result in a therapeutically effective amount of the N-hydroxy-naphthalene dicarboxamide and N-hydroxy-biphenyl-dicarboxamide derivatives in vivo.

  本发明涉及一种新的N-羟基萘二甲酰胺和N-羟基联苯二甲酰胺衍生物。N-羟基萘二甲酰胺和N-羟基联苯二甲酰胺化合物可用于治疗癌症。N-羟基萘二甲酰胺和N-羟基联苯二甲酰胺化合物还可抑制组蛋白去乙酰化酶，并适用于选择性诱导末端分化，抑制肿瘤细胞的增殖和/或凋亡，从而抑制这些细胞的增殖。因此，本发明的化合物适用于治疗具有肿瘤细胞增殖特征的患者。本发明的化合物也可用于预防和治疗TRX介导的疾病，如自身免疫、过敏和炎症性疾病，以及中枢神经系统（CNS）疾病的预防和/或治疗，如神经退行性疾病。本发明还提供了包含N-羟基萘二甲酰胺和N-羟基联苯二甲酰胺衍生物的药物组合物和这些药物组合物的安全给药方案，易于遵循，并在体内产生治疗有效量的N-羟基萘二甲酰胺和N-羟基联苯二甲酰胺衍生物。
• PIPERIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY
  申请人：Santella Joseph B.

  公开号：US20100222366A1

  公开（公告）日：2010-09-02

  The present application describes modulators of MIP-1 of formula (I): or stereoisomers or pharmaceutically acceptable salts thereof, wherein m, Q, T, W, Z, R1, R3, R4, R5, R5a and R5b, are as set forth above. In addition, methods of treating and preventing inflammatory diseases such as asthma and allergic diseases, as well as autoimmune pathologies such as rheumatoid arthritis and atherosclerosis using the modulators are disclosed.

  本申请描述了MIP-1的调节剂，其化学式为(I)：或其立体异构体或药学上可接受的盐，其中m、Q、T、W、Z、R1、R3、R4、R5、R5a和R5b如上所述。此外，还公开了使用这些调节剂治疗和预防炎症性疾病，如哮喘和过敏疾病，以及自身免疫病理，如类风湿性关节炎和动脉粥样硬化的方法。
• Piperidine derivatives as modulators of chemokine receptor activity
  申请人：Santella Joseph B.

  公开号：US08536198B2

  公开（公告）日：2013-09-17

  The present application describes modulators of MIP-1 of formula (I): or stereoisomers or pharmaceutically acceptable salts thereof, wherein m, Q, T, W, Z, R1, R3, R4, R5, R5a and R5b, are as set forth above. In addition, methods of treating and preventing inflammatory diseases such as asthma and allergic diseases, as well as autoimmune pathologies such as rheumatoid arthritis and atherosclerosis using the modulators are disclosed.

  本申请描述了MIP-1的调节剂，其化学式为（I）或其立体异构体或药物可接受的盐，其中m、Q、T、W、Z、R1、R3、R4、R5、R5a和R5b如上所述。此外，还公开了使用这些调节剂治疗和预防炎症性疾病，如哮喘和过敏疾病，以及自身免疫病理如类风湿性关节炎和动脉粥样硬化的方法。