6-溴-3,4-二氢-2H-1-苯并吡喃-2-羧酸 | 99199-54-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 中文名称: 6-溴-3,4-二氢-2H-1-苯并吡喃-2-羧酸
• 中文别名: 6-溴苯并二氢吡喃-2-羧酸
• 英文名称: 6-bromochromane-2-carboxylic acid
• 英文别名: 6-bromochroman-2-carboxylic acid；6-bromo-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid；6-bromo-3,4-dihydro-2H-chromen-2-carboxylic acid；6-bromo-3,4-dihydro-2H-benzopyran-2-carboxylic acid；6-bromo-3,4-dihydro-2H-chromene-2-carboxylic acid
• CAS: 99199-54-9
• 化学式: C₁₀H₉BrO₃
• 分子量: 257.084
• InChiKey: LDOBEICKZURYCC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Bromochromane-2-carboxylic 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: 6-Bromochromane-2-carboxylic acid
CAS number: 99199-54-9

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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: C10H9BrO3
Molecular weight: 257.1

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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, hydrogen bromide.

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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：

  6-溴-3,4-二氢-2H-1-苯并吡喃-2-羧酸 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 potassium acetate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 N,N-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromane-2-carboxamide
  参考文献：
  名称：

  HETEROCYCLIC COMPOUNDS AS IMMUNOMODULATORS

  摘要：

  本文披露了式（I′）的化合物，以及使用这些化合物作为免疫调节剂的方法，以及包含这些化合物的药物组合物。这些化合物抑制PD-1/PD-L1相互作用，并可用于治疗、预防或改善癌症或感染等疾病或疾病。

  公开号：

  US20180177784A1
• 作为产物：
  描述：

  苯并二氢吡喃-2-羧酸 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以79%的产率得到6-溴-3,4-二氢-2H-1-苯并吡喃-2-羧酸
  参考文献：
  名称：

  EP3753560

  摘要：

  公开号：

文献信息

• [EN] CHROMANE MONOBACTAM COMPOUNDS FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] COMPOSÉS MONOBACTAMES DE CHROMANE POUR LE TRAITEMENT D'INFECTIONS BACTÉRIENNES
  申请人：MERCK SHARP & DOHME

  公开号：WO2019070492A1

  公开（公告）日：2019-04-11

  The present invention relates to monobactam compounds of Formula (I) and pharmaceutically acceptable salts thereof. The present invention also relates to compositions which comprise a monobactam compound of the invention or a pharmaceutically acceptable salt thereof, and a pharmaceutically acceptable carrier. The invention further relates to methods for treating a bacterial infection comprising administering to the patient a therapeutically effective amount of a compound of the invention, either alone or in combination with a therapeutically effective amount of a second beta-lactam antibiotic.

  本发明涉及式(I)的单环内酰胺化合物及其药学上可接受的盐。本发明还涉及包含本发明的单环内酰胺化合物或其药学上可接受的盐以及药学上可接受的载体的组合物。该发明还涉及治疗细菌感染的方法，包括向患者施用本发明的化合物的治疗有效量，单独或与第二类β-内酰胺抗生素的治疗有效量结合。
• Fused Pyrazoles as FGFR Inhibitors
  申请人：Incyte Corporation

  公开号：US20140171405A1

  公开（公告）日：2014-06-19

  The present invention relates to fused pyrazole derivatives, and pharmaceutical compositions including the same, that are inhibitors of one or more FGFR enzymes and are useful in the treatment of FGFR-associated diseases such as cancer.

  本发明涉及融合吡唑衍生物，以及包括这些衍生物的药物组合物，这些衍生物是一种或多种FGFR酶的抑制剂，并且在治疗FGFR相关疾病如癌症方面具有用处。
• Derivatives of 2,2'-iminobisethanol
  申请人：Janssen Pharmaceutica, N.V.

  公开号：US04654362A1

  公开（公告）日：1987-03-31

  Derivatives of 2,2'-iminobisethanol having useful properties in the treatment and/or the prevention of disorders of the coronary-vascular system.

  2,2'-亚氨基二乙醇衍生物，具有治疗和/或预防冠状血管系统疾病的有用特性。
• THIAZOLE DERIVATIVE AND APPLICATIONS THEREOF
  申请人：Medshine Discovery Inc.

  公开号：US20190375744A1

  公开（公告）日：2019-12-12

  Disclosed in the present invention are a new thiazole compound, particularly a compound represented by formula (I), a pharmaceutical composition thereof and applications thereof in the preparation of drugs for the treatment of diseases related to herpes simplex viruses.

  本发明揭示了一种新的噻唑化合物，特别是由化学式（I）表示的化合物，以及其药物组合物和在制备用于治疗与单纯疱疹病毒相关疾病的药物中的应用。
• Synthesis of some novel N-alkyl/acyl/aroyl 2-(chroman/6-bromochroman-2-yl)-1H-benzimidazoles using ionic liquids and their antibacterial activity
  作者：Changdev Namdev Raut、Sandeep Madhukar Bagul、Ravindra Ashok Janrao、Sanjay Dashrath Vaidya、Bobba Venkata Siva Kumar、Pramod Pandurang Mahulikar

  DOI：10.1002/jhet.360

  日期：——

  of some novel N‐substituted 2‐(chroman/6‐bromochroman‐2‐yl)‐1H‐benzimidazoles by the condensation of 3,4‐dihydro‐2H‐chroman‐2‐carboxylic acid and 6‐bromo‐3,4‐dihydro‐2H‐chroman‐2‐carboxylic acid with o‐phenylenediamine in ionic liquid (IL) [bmim]BF4 and subsequent reactions at the benzimidazole‐NH with different types of electrophiles in ILs [bmim]BF4 = 1‐butyl‐3‐methylimidazolium tetrafluoroborate

  通过3,4-二氢-2 H-色氢-2-羧酸和6-溴-3的缩合反应合成一些新颖的N-取代的2-（chroman / 6-bromochroman-2-yl）-1 H - benzimidazoles离子液体（IL）[bmim] BF 4中的邻苯二胺与4,4-二氢-2 H-铬基-2-羧酸和邻苯二胺的反应以及随后在苯并咪唑-NH中不同类型的亲电试剂在ILs中的反应[bmim] BF 4 = 1-丁基-3-甲基咪唑四氟硼酸酯，[bmim] PF 6 = 1-丁基-3-甲基咪唑六氟磷酸盐和[buPy] BF 4报道了在氢氧化钠作为碱的存在下，＝四氟硼酸丁基吡啶鎓。筛选所有合成的化合物的抗菌活性。与作为参考标准的头孢氨苄相比，某些化合物对金黄色葡萄球菌和鼠伤寒沙门氏菌显示出令人鼓舞的抗菌活性。J.杂环化​​学。（2010）。