(2,2-二氟苯并[d][1,3]二氧代l-5-基)甲醇 | 72768-97-9

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 中文名称: (2,2-二氟苯并[d][1,3]二氧代l-5-基)甲醇
• 中文别名: 5-苄醇-2,2-二氟胡椒环
• 英文名称: (2,2-difluoro-1,3-benzodioxol-5-yl)methanol
• 英文别名: (2,2-difluorobenzo[d][1,3]dioxol-5-yl)methanol；(2,2-difluorobenzo[1,3]dioxol-5-yl)methanol
• CAS: 72768-97-9
• 化学式: C₈H₆F₂O₃
• mdl: MFCD06202699
• 分子量: 188.131
• InChiKey: PJPDSEYHEHGLOH-UHFFFAOYSA-N

物化性质

• 沸点：
  229.1±40.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2932999099
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H227,H315,H319,H335
• 储存条件：
  存储条件：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: (2,2-Difluoro-benzo[1,3]dioxol-5-yl)-methanol
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: (2,2-Difluoro-benzo[1,3]dioxol-5-yl)-methanol
CAS number: 72768-97-9

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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: C8H6F2O3
Molecular weight: 188.1

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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 fluoride.

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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：

  (2,2-二氟苯并[d][1,3]二氧代l-5-基)甲醇 在 4-二甲氨基吡啶 、 5%-palladium/activated carbon 氯化亚砜 、 水 、 氢气 、 四正辛基溴化铵 、 三乙胺 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 甲基叔丁基醚 、 水 、 二甲基亚砜 、 甲苯 为溶剂， 80.0 ℃ 、400.01 kPa 条件下， 反应 99.5h， 生成 VX-661/VX6611-(2,2-二氟-1,3-苯并二氧戊环-5-基)-N-[1-[(2R)-2,3-二羟基丙基]-6-氟-2-(2-羟基-1,1-二甲基乙基)-1H-吲哚-5-基]-环丙烷甲酰胺
  参考文献：
  名称：

  [EN] SOLID FORMS OF (R)-1(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)-N-(1-(2,3-DIHYDEROXYPROPYL)-6-FLUORO-2-(1-HYDROXY-2-METHYLPROPAN-2-YL)-1H-INDOL-5-YL) CYCLOPROPANECARBOXAMIDE
  [FR] FORMES SOLIDES DE (R)-1(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)-N-(1-(2,3-DIHYDROXYPROPYL)-6-FLUORO-2-(1-HYDROXY-2-MÉTHYLPROPAN-2-YL)-1H-INDOL-5-YL)CYCLOPROPANECARBOXAMIDE

  摘要：

  本发明涉及(R)-1-(2,2-二氟苯并[d][1,3]二噁唑-5-基)-N-(1-(2,3-二羟基丙基)-6-氟-2-(1-羟基-2-甲基丙烷-2-基)-1H-吲哚-5-基)环丙烷羧酰胺（化合物1）的固体形式，其主要为结晶形式（A型）或无定形形式，以及其药物组合物和治疗方法。

  公开号：

  WO2011119984A1
• 作为产物：
  描述：

  2,2-二氟-1,3-苯并二恶茂-5-甲醛 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.08h， 生成 (2,2-二氟苯并[d][1,3]二氧代l-5-基)甲醇
  参考文献：
  名称：

  [EN] FUSED HETEROCYCLIC DERIVATIVES AS HBV INHIBITORS
  [FR] DÉRIVÉS HÉTÉROCYCLIQUES FUSIONNÉS UTILISÉS EN TANT QU'INHIBITEURS DU VHB

  摘要：

  该申请描述了融合杂环衍生物化合物，包括这些化合物的制药组合物，制备这些化合物的化学过程以及它们在治疗与乙型肝炎感染相关的疾病中的用途。

  公开号：

  WO2022116998A1

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• 苯并咪唑或氮杂苯并咪唑-6-羧酸类化合物及其应用
  申请人：广州必贝特医药股份有限公司

  公开号：CN113480534B

  公开（公告）日：2022-05-13

  本发明公开了一种苯并咪唑或氮杂苯并咪唑‑6‑羧酸类化合物及其应用，所述苯并咪唑或氮杂苯并咪唑‑6‑羧酸类化合物具有式(I)所示结构。该苯并咪唑或氮杂苯并咪唑‑6‑羧酸类化合物可以有效激活GLP‑1R下游信号通路，提高cAMP的表达，从而达到促进胰岛素分泌，治疗糖尿病及其并发症的作用，有较大的应用价值。
• [EN] MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS<br/>[FR] MODULATEURS DE TRANSPORTEURS DE TYPE CASSETTE DE LIAISON A L'ATP
  申请人：VERTEX PHARMA

  公开号：WO2005075435A1

  公开（公告）日：2005-08-18

  The present invention relates to modulators of ATP-Binding Cassette ('ABC') transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator ('CFTR'), compositions thereof, and methods therewith. The present invention also relates to methods of treating ABC transporter mediated diseases using such modulators (I) or a pharmaceutically acceptable salt thereof, wherein: Ht is a 5-membered heteroaromatic ring containing 1-4 heteroatoms selected from O, S, N or NH, wherein said ring is optionally fused to a 6-membered monocyclic or 10-membered bicyclic carbocyclic or heterocyclic, aromatic or non-aromatic ring, wherein Ht is optionally substituted with w occurrences of -WRw, wherein w is 0-5; ring A is 3-7 membered monocyclic ring having 0-3 heteroatoms selected from O, S, N, or NH, wherein ring A is optionally substituted with q occurrences of QRQ; ring B is optionally fused to 5-6 membered carbocyclic or heterocyclic, aromatic or non-aromatic ring .

  本发明涉及ATP结合盒（'ABC'）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节蛋白（'CFTR'），以及相关的组合物和方法。本发明还涉及使用这些调节剂（I）或其药学上可接受的盐治疗ABC转运蛋白介导的疾病的方法，其中：Ht是含有1-4个来自O、S、N或NH的杂原子的5元杂芳环，其中所述环可选择地与含有0-5个-WRw的w出现的6元单环或10元双环碳环或杂环、芳香或非芳香环融合；环A是具有0-3个来自O、S、N或NH的杂原子的3-7元单环，其中环A可选择地与q出现的QRQ取代；环B可选择地与5-6元碳环或杂环、芳香或非芳香环融合。
• Modulators of ATP-binding cassette transporters
  申请人：Hadida Ruah S. Sara

  公开号：US20070244159A1

  公开（公告）日：2007-10-18

  Compounds of the present invention and pharmaceutically acceptable compositions thereof, are useful as modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator (“CFTR”). The present invention also relates to methods of treating ABC transporter mediated diseases using compounds of the present invention.

  本发明的化合物及其药学上可接受的组合物，可用作调节ATP结合盒（“ABC”）转运蛋白或其片段的工具，包括囊性纤维化跨膜传导调节蛋白（“CFTR”）。本发明还涉及使用本发明的化合物治疗ABC转运蛋白介导的疾病的方法。