3-甲氧羰基-5-甲基苯甲酸 | 167299-68-5

• 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-甲氧羰基-5-甲基苯甲酸
• 中文别名: 3-甲氧基羰基-5-甲基苯甲酸
• 英文名称: 3-(methoxycarbonyl)-5-methylbenzoic acid
• 英文别名: 3-Methoxycarbonyl-5-methylbenzoic acid
• CAS: 167299-68-5
• 化学式: C₁₀H₁₀O₄
• mdl: MFCD07363803
• 分子量: 194.187
• InChiKey: DJSIZJKPKTXMII-UHFFFAOYSA-N

物化性质

• 熔点：
  154-158
• 沸点：
  176 °C(Press: 11 Torr)
• 密度：
  1.243±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2918990090
• 储存条件：
  储存温度应控制在2-8°C，需密封并保持干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Methoxycarbonyl-5-methylbenzoic 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-Methoxycarbonyl-5-methylbenzoic acid
CAS number: 167299-68-5

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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: C10H10O4
Molecular weight: 194.2

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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-甲氧羰基-5-甲基苯甲酸 在 N-溴代丁二酰亚胺(NBS) 、 氯化亚砜 、 偶氮二异丁腈 作用下， 以 四氯化碳 为溶剂， 反应 6.08h， 生成 methyl 3-(bromomethyl)-5-cyanobenzoate
  参考文献：
  名称：

  [EN] MODULATORS OF MAS-RELATED G-PROTEIN RECEPTOR X4 AND RELATED PRODUCTS AND METHODS
  [FR] MODULATEURS DU RÉCEPTEUR X4 DE LA PROTÉINE G ASSOCIÉE À MAS ET PRODUITS ET PROCÉDÉS ASSOCIÉS

  摘要：

  提供了一种通过接触MRGPR X4或向需要的受试者施用具有以下结构的化合物的有效量，从而对MRGPR X4进行调节，或更具体地用于治疗依赖于MRGPR X4的疾病，其中该结构为Formula (I): (I)或其药学上可接受的异构体、拉克酸盐、水合物、溶剂合物、同位素或盐，其中n、x、A、Q1、Q2、Z、R、R1、R2、R3、R4和R5的定义如本文所述。还提供了含有这些化合物的药物组合物，以及化合物本身。

  公开号：

  WO2020198537A1
• 作为产物：
  描述：

  5-甲基间苯二酸 在 甲醇 、 硫酸 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 3-甲氧羰基-5-甲基苯甲酸
  参考文献：
  名称：

  [EN] BACE-2 INHIBITORY COMPOUNDS AND RELATED METHODS OF USE
  [FR] COMPOSÉS INHIBITEURS DE BACE-2 ET PROCÉDÉS D'UTILISATION ASSOCIÉS

  摘要：

  本文提供了一种新型化合物的公式I-III，以及使用这些化合物来选择性抑制BACE2的方法。

  公开号：

  WO2017066742A1

文献信息

• Dual Pharmacophores - PDE4-Muscarinic Antagonistics
  申请人：Callahan James Francis

  公开号：US20090197871A1

  公开（公告）日：2009-08-06

  The present invention is directed to novel compounds of Formula (I), pharmaceutical compositions and their use in therapy, for example as inhibitors of phosphodiesterase type IV (PDE4) and as antagonists of muscarinic acetylcholine receptors (mAChRs), in the treatment of/and or prophylaxis of respiratory diseases, including antiinflammatory and/or allergic diseases such as chronic obstructive pulmonary disease (COPD), asthma, rhinitis (e.g. allergic rhinitis), atopic dermatitis or psoriasis.

  本发明涉及式(I)的新化合物，药物组合物及其在治疗中的应用，例如作为磷酸二酯酶IV (PDE4)的抑制剂和毒蕈碱乙酰胆碱受体 (mAChRs)的拮抗剂，用于治疗和/或预防呼吸道疾病，包括抗炎症和/或过敏性疾病，如慢性阻塞性肺病 (COPD)、哮喘、鼻炎 (例如过敏性鼻炎)、特应性皮炎或银屑病。
• [EN] (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS BETA-SECRETASE INHIBITORS FOR TREATING<br/>[FR] DÉRIVÉS DE (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE ET COMPOSÉS ASSOCIÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA BÊTA-SÉCRÉTASE POUR LE TRAITEMENT
  申请人：COMENTIS INC

  公开号：WO2009042694A1

  公开（公告）日：2009-04-02

  The present invention provides novel beta-secretase inhibitors and methods for their use, including methods of treating of Alzheimer's disease. (Formula)

  本发明提供了新颖的β-分泌酶抑制剂及其使用方法，包括用于治疗阿尔茨海默病的方法。
• [EN] THIAZOLE AND OXAZOLE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE À BASE DE THIAZOLE ET D'OXAZOLE
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2009032667A1

  公开（公告）日：2009-03-12

  The present invention provides thiazole and oxazole compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供噻唑和氧唑化合物，含有这些化合物的组合物，以及用作药用剂的制备方法和使用方法。
• Novel Compounds
  申请人：Theoclitou Maria-Elena

  公开号：US20080004302A1

  公开（公告）日：2008-01-03

  There is provided a compound of formula (I): processes for the manufacture thereof, pharmaceutical compositions thereof and uses in therapy.

  提供了一个化合物，其化学式为(I)：制备方法、药物组合物以及在治疗中的用途。
• Highly Selective and Potent Human β‐Secretase 2 (BACE2) Inhibitors against Type 2 Diabetes: Design, Synthesis, X‐ray Structure and Structure–Activity Relationship Studies
  作者：Arun K. Ghosh、Margherita Brindisi、Yu‐Chen Yen、Emma K. Lendy、Satish Kovela、Emilio Leal Cárdenas、Bhavanam Sekhara Reddy、Kalapala Venketeswara Rao、Deborah Downs、Xiangping Huang、Jordan Tang、Andrew D. Mesecar

  DOI：10.1002/cmdc.201800725

  日期：——

  was determined. Based on this structure, a computational docking study was performed which led to inhibitor 2 a-bound BACE2 models. These were used to optimize the potency and selectivity of inhibitors. A systematic structure-activity relationship study led to the identification of determinants of the inhibitors' potency and selectivity toward the BACE2 enzyme. Inhibitors 2 d [N3 -[(1S,2R)-1-benzyl-2-hydroxy-3-[[(1S

  本文中，我们介绍了有效的和高度选择性的β-分泌酶2（memapsin 1，β位淀粉样蛋白前体蛋白裂解酶2或BACE 2）抑制剂的设计，合成和生物学评估。BACE2被公认为是2型糖尿病激动人心的新靶标。BACE1的X射线结构与抑制剂2 a N3-[（1S，2R）-1-苄基-2-羟基-3-[[（1S，2S）-2-羟基-1-（异丁基氨基甲酰基）丙基测定了含有羟乙胺等排异构体的[氨基]丙基] -5- [甲基（甲基磺酰基）氨基] -N1-[（（1R）-1-苯基丙基]苯-1,3-二甲酰胺）。基于该结构，进行了计算对接研究，其导致了抑制剂2a-结合的BACE2模型。这些用于优化抑制剂的效力和选择性。一项系统的结构-活性关系研究导致确定抑制剂对BACE2酶的效力和选择性的决定因素。抑制剂2 d [N3-[（1S，2R）-1-苄基-2-羟基-3-[[（1S，2S）-2-羟基-1-（异丁基氨基甲酰基）戊基]氨基]丙基]