5-氯甲基-2-甲基呋喃-3-羧酸甲酯 | 35351-32-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 中文名称: 5-氯甲基-2-甲基呋喃-3-羧酸甲酯
• 中文别名: 5-(氯甲基)-2-甲基呋喃-3-甲酸甲酯
• 英文名称: Methyl-2-methyl-5-chlormethyl-furoat
• 英文别名: 5-chloromethyl-2-methyl-furan-3-carboxylic acid methyl ester；methyl 5-(chloromethyl)-2-methylfuran-3-carboxylate
• CAS: 35351-32-7
• 化学式: C₈H₉ClO₃
• mdl: MFCD03982628
• 分子量: 188.611
• InChiKey: DFCNNNDDPZDIOT-UHFFFAOYSA-N

物化性质

• 沸点：
  255.8±40.0 °C(Predicted)
• 密度：
  1.224±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2932190090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 5-Chloromethyl-2-methyl-furan-3-carboxylic acid methyl ester
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 5-Chloromethyl-2-methyl-furan-3-carboxylic acid methyl ester
CAS number: 35351-32-7

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C8H9ClO3
Molecular weight: 188.6

---

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

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氯甲基-2-甲基呋喃-3-羧酸甲酯 、 甲胺 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 2.5h， 以49%的产率得到methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate
  参考文献：
  名称：

  [EN] NEW BRADYKININ B1 ANTAGONISTS
  [FR] NOUVEAUX ANTAGONISTES DU RÉCEPTEUR DE LA BRADYKININE B1

  摘要：

  该发明涉及式（I）的化合物，其中R1、R1a、R1b、R2、R3以及X、X1、X2、X3的含义如描述和权利要求中所述。所述化合物可用作Bradykinin B1拮抗剂。该发明还涉及制药组合物、该类化合物的制备以及作为药物的生产和使用。

  公开号：

  WO2010020556A1
• 作为产物：
  描述：

  5-羟基甲基-2-甲基呋喃-3-羧酸甲酯 在 甲基磺酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以75 %的产率得到5-氯甲基-2-甲基呋喃-3-羧酸甲酯
  参考文献：
  名称：

  基于吲哚的细菌胱硫醚γ-裂解酶 NL1-NL3 抑制剂的合成

  摘要：

  细菌胱硫醚γ-裂解酶(bCSE)是金黄色葡萄球菌、铜绿假单胞菌等致病菌中H2S的主要生产者，抑制bCSE活性可显着增强细菌对抗生素的敏感性。高效合成克量级两种选择性吲哚基 bCSE 抑制剂的便捷方法，即 (2-(6-bromo-1H-indol-1-yl)acetyl)glycine (NL1)、5-((6-bromo- 1H-吲哚-1-基)甲基)-2-甲基呋喃-3-甲酸(NL2)及其制备3-((6-(7-氯苯并[b]噻吩-2-基)的合成方法-1H-indol-1-yl)methyl)-1H-pyrazole-5-carboxylic acid (NL3), 已被开发出来。合成基于使用 6-溴吲哚作为所有三种抑制剂（NL1、NL2 和 NL3）的主要组成部分，并且设计的残基在 6-溴吲哚核心的氮原子上组装，或者在 NL3 的情况下使用 Pd 催化的交叉偶联取代溴原子。开发和改进的合成方法对于进一步生物筛选

  DOI：

  10.3390/molecules28083568

文献信息

• NEW COMPOUNDS
  申请人：Nogradi Katalin

  公开号：US20110184014A1

  公开（公告）日：2011-07-28

  The present invention relates to new mGluR1 and mGluR5 receptor subtype preferring ligands of formula (I); wherein Y represents a substituent selected from hydrogen, methyl, fluoro, chloro, bromo, methoxy; Z is hydrogen or methyl; R is an optionally substituted heteroaryl, and/or salts and/or hydrates and/or solvates thereof, to the processes for producing the same, to pharmaceutical compositions containing the same and to their use in therapy and/or prevention of pathological conditions which require the modulation of mGluR1 and mGluR5 receptors such as neurological disorders, psychiatric disorders, acute and chronic pain and neuromuscular dysfunctions of the lower urinary tract.

  本发明涉及公式（I）的新型mGluR1和mGluR5受体亚型偏好配体；其中，Y代表从氢、甲基、氟、氯、溴、甲氧基中选择的取代基；Z为氢或甲基；R为可选取代的杂环芳基，以及其盐和/或水合物和/或溶剂化物，制备这些配体的方法，包含这些配体的制药组合物以及它们在治疗和/或预防需要调节mGluR1和mGluR5受体的病理条件，如神经系统疾病、精神障碍、急性和慢性疼痛和下泌尿道神经肌肉功能障碍方面的应用。
• NEW BRADYKININ B1 ANTAGONISTS
  申请人：Madden James

  公开号：US20110201589A1

  公开（公告）日：2011-08-18

  The invention relates to compounds of formula (I) wherein R 1 , R 1a , R 1b , R 2 , R 3 and X, X 1 , X 2 , X 3 have the meaning as cited in the description and the claims. Said compounds are useful as Bradykinin B1 antagonists. The invention also relates to pharmaceutical compositions, the preparation of such compounds as well as the production and use as medicament.

  本发明涉及式(I)的化合物，其中R1、R1a、R1b、R2、R3和X、X1、X2、X3的含义如描述和权利要求中所述。所述化合物可用作Bradykinin B1受体拮抗剂。本发明还涉及制备这种化合物的药物组合物，以及作为药物的生产和使用。
• BRADYKININ B1 ANTAGONISTS
  申请人：EVOTEC AG

  公开号：US20140073627A1

  公开（公告）日：2014-03-13

  The invention relates to compounds of formula (I) wherein R 1 , R 1a , R 1b , R 2 , R 3 and X, X 1 , X 2 , X 3 have the meaning as cited in the description and the claims. Said compounds are useful as Bradykinin B1 antagonists. The invention also relates to pharmaceutical compositions, the preparation of such compounds as well as the production and use as medicament.

  本发明涉及公式(I)的化合物，其中R1、R1a、R1b、R2、R3和X、X1、X2、X3的含义如描述和权利要求中所述。所述化合物可用作Bradykinin B1拮抗剂。本发明还涉及制药组合物，制备此类化合物以及作为药物的生产和使用。
• WO2007/72091
  申请人：——

  公开号：——

  公开（公告）日：——
• Compounds and Methods for Treating Bacterial Infections
  申请人：NEW YORK UNIVERSITY

  公开号：US20210214359A1

  公开（公告）日：2021-07-15

  This invention relates to compounds, pharmaceutical compositions comprising them, and methods of using the compounds and compositions for treating bacterial infections. This invention relates more particularly to compounds and pharmaceutical compositions thereof, methods of inhibiting H 2 S-producing enzymes with the compounds, and methods of treating bacterial infections with the compounds.