7-氟苯并二氢吡喃-4-酮 | 113209-68-0

• 物质功能分类: 有机原料 - 酮类化合物
• 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: 7-氟苯并二氢吡喃-4-酮
• 中文别名: 7-氟-4-苯并二氢吡喃-4-酮；7-氟-4-二氢色原酮；7-氟色满-4-酮；7-氟-2,3-二氢-4H-1-苯并吡喃-4-酮；7-氟苯并吡喃-4-酮
• 英文名称: 7-fluorochroman-4-one
• 英文别名: 3,4-dihydro-7-fluoro-2H-1-benzopyran-4-one；7-fluoro-2,3-dihydrochromen-4-one
• CAS: 113209-68-0
• 化学式: C₉H₇FO₂
• mdl: MFCD06202344
• 分子量: 166.152
• InChiKey: HRPULQFHSZKTNA-UHFFFAOYSA-N

物化性质

• 熔点：
  46-50℃
• 沸点：
  281.9±40.0 °C(Predicted)
• 密度：
  1.297±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7-Fluorochroman-4-one
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: 7-Fluorochroman-4-one
CAS number: 113209-68-0

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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: C9H7FO2
Molecular weight: 166.1

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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：

  7-氟苯并二氢吡喃-4-酮 在 copper(l) iodide 、 四甲基乙二胺 、 盐酸羟胺 、 碳酸氢钠 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 乙醇 、 二甲基亚砜 为溶剂， 反应 52.0h， 生成 8-(N,N-dimethylamino)-4-(5-acetyl-3-pyridyl)-3,4-dihydrobenzo[f][1,4]oxazepine-5(2H)-one
  参考文献：
  名称：

  吡啶基取代的苯并恶氮酮作为醛固酮合酶的有效和选择性抑制剂的设计、合成和生物学评价

  摘要：

  过高的醛固酮与各种严重疾病密切相关，包括充血性心力衰竭和慢性肾病。由于醛固酮合酶是醛固酮生物合成的关键酶，因此抑制它是治疗这些疾病的一种有希望的方法。通过基于结构的方法，一系列吡啶基取代的 3,4-二氢苯并[ f ][1,4] oxazep​​in-5(2 H )-ones 被设计为醛固酮合酶的抑制剂。六种化合物（5j、5l、5m 5w、5x和5y）具有显着的抑制作用（IC 50 <100 nmol/L）和对同质 11 β 的高选择性。-羟化酶。作为最有前景的化合物，5x的 IC 50为 12 nmol/L，选择性因子 (SF) 为 157，均优于参考法德拉唑 (IC 50  = 21 nmol/L, SF = 7) . 重要的是，5x对类固醇生成的 CYP17、CYP19 和一组肝 CYP 酶没有抑制作用，表明其具有出色的安全性。由于它在大鼠中表现出令人满意的药代动力学特性，因此化合物5x被认为是进一步开发的候选药物。

  DOI：

  10.1016/j.cclet.2020.11.021
• 作为产物：
  描述：

  3-氟苯酚 在 水 、 potassium carbonate 、 三氟乙酸酐 、 lithium hydroxide 作用下， 以 四氢呋喃 、 三氟乙酸 为溶剂， 反应 26.0h， 生成 7-氟苯并二氢吡喃-4-酮
  参考文献：
  名称：

  吡啶基取代的苯并恶氮酮作为醛固酮合酶的有效和选择性抑制剂的设计、合成和生物学评价

  摘要：

  过高的醛固酮与各种严重疾病密切相关，包括充血性心力衰竭和慢性肾病。由于醛固酮合酶是醛固酮生物合成的关键酶，因此抑制它是治疗这些疾病的一种有希望的方法。通过基于结构的方法，一系列吡啶基取代的 3,4-二氢苯并[ f ][1,4] oxazep​​in-5(2 H )-ones 被设计为醛固酮合酶的抑制剂。六种化合物（5j、5l、5m 5w、5x和5y）具有显着的抑制作用（IC 50 <100 nmol/L）和对同质 11 β 的高选择性。-羟化酶。作为最有前景的化合物，5x的 IC 50为 12 nmol/L，选择性因子 (SF) 为 157，均优于参考法德拉唑 (IC 50  = 21 nmol/L, SF = 7) . 重要的是，5x对类固醇生成的 CYP17、CYP19 和一组肝 CYP 酶没有抑制作用，表明其具有出色的安全性。由于它在大鼠中表现出令人满意的药代动力学特性，因此化合物5x被认为是进一步开发的候选药物。

  DOI：

  10.1016/j.cclet.2020.11.021

文献信息

• [EN] BICYCLIC UREA, THIOUREA, GUANIDINE AND CYANOGUANIDINE COMPOUNDS USEFUL FOR THE TREATMENT OF PAIN<br/>[FR] COMPOSÉS DE THIO-URÉE, GUANIDINE, CYNOGUANIDINE ET D'URÉE BICYCLIQUES UTILES POUR LE TRAITEMENT DE LA DOULEUR
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2014078454A1

  公开（公告）日：2014-05-22

  Compounds of Formula I: or stereoisomers, tautomers, or pharmaceutically acceptable salts, solvates or prodrugs thereof, wherein Ring A, Ring C and X are as defined herein, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation/inflammatory diseases, neurodegenerative diseases, certain infectious diseases, Sjogren's syndrome, endometriosis, diabetic peripheral neuropathy, prostatitis and pelvic pain syndrome.

  公式I的化合物：或立体异构体、互变异构体、或药用可接受的盐、溶剂化物或前药，其中环A、环C和X如本文定义，是TrkA激酶的抑制剂，可用于治疗可以用TrkA激酶抑制剂治疗的疾病，如疼痛、癌症、炎症/炎症性疾病、神经退行性疾病、某些传染病、舍格伦综合症、子宫内膜异位症、糖尿病周围神经病、前列腺炎和盆腔疼痛综合症。
• BICYCLIC COMPOUND AND USE THEREOF
  申请人：SK BIOPHARMACEUTICALS CO., LTD.

  公开号：US20210101892A1

  公开（公告）日：2021-04-08

  The present disclosure relates to a compound derivative containing a 6-7 bicyclic ring and use thereof. The compound according to the present invention can be effectively used in the prevention or treatment of diseases caused by PRMT5 by acting as a PRMT5 inhibitor.

  本公开涉及一种含有6-7环状结构的化合物衍生物及其用途。根据本发明的化合物可作为PRMT5抑制剂，能够有效地用于预防或治疗由PRMT5引起的疾病。
• 8-SUBSTITUTED 2-(BENZIMIDAZOLYL)PURINE DERIVATIVES FOR IMMUNOSUPPRESSION
  申请人：Lu Yingchun

  公开号：US20080085898A1

  公开（公告）日：2008-04-10

  The present invention provides novel purines useful for the prevention and treatment of autoimmune diseases, inflammatory disease, mast cell mediated disease and transplant rejection. The compounds are of the general formula I:

  本发明提供了一种新型嘌呤，用于预防和治疗自身免疫疾病、炎症性疾病、肥大细胞介导的疾病和移植排斥反应。这些化合物的一般式为I：
• 3-(benzofuran-7-yl)-6-haloalkyluracils
  申请人：FMC Corporation

  公开号：US05521147A1

  公开（公告）日：1996-05-28

  Herbicidal 3-(benzofuran-7-yl)-6-haloalkyluracils of the formula ##STR1## in which M is fluoroalkyl (C.sub.1-6); D is hydrogen, alkyl (C.sub.1-6), or alkoxy(C.sub.1-6)-carbonyl; E is hydrogen or alkyl (C.sub.1-6), or D and E taken together are --CH.sub.2 CH.sub.2 --; R is hydrogen, amino, alkyl (C.sub.1-6), 2-alkenyl (C.sub.3-6), 2-alkynyl (C.sub.3-6), alkoxy(C.sub.1-6)methyl, benzyl, amino, fluoroalkyl (C.sub.1-6), alkoxy (C.sub.1-6)-carbonylmethyl; or cyanoalkyl (C.sub.1-6) having preferably one cyano group; X is hydrogen, fluorine, chlorine, bromine, cyano, alkyl(C.sub.1-6), haloalkyl(C.sub.1-6), haloalkoxy(C.sub.1-6), or alkoxy(C.sub.1-6); Y is hydrogen, alkyl (C.sub.1-6), fluorine, chlorine, or bromine; and Z is CH.sub.2, C.dbd.O, C.dbd.S, --CH(OH)--, --CH.sub.2 CH.sub.2 --, --CH.dbd.CH--, --(C.dbd.O)CH.sub.2 --; or C.dbd.N--O--R' wherein R' is alkyl(C.sub.1-6).

  Herbicidal 3-(苯并呋喃-7-基)-6-卤代烷基尿嘧啶的化学式为##STR1##其中M为氟烷基（C.sub.1-6）；D为氢、烷基（C.sub.1-6）或烷氧基（C.sub.1-6）-羰基；E为氢或烷基（C.sub.1-6），或D和E一起为--CH.sub.2 CH.sub.2 --；R为氢、氨基、烷基（C.sub.1-6）、2-烯基（C.sub.3-6）、2-炔基（C.sub.3-6）、烷氧基（C.sub.1-6）甲基、苄基、氨基、氟烷基（C.sub.1-6）、烷氧基（C.sub.1-6）-羰基甲基；或氰基烷基（C.sub.1-6），最好是具有一个氰基；X为氢、氟、氯、溴、氰基、烷基（C.sub.1-6）、卤代烷基（C.sub.1-6）、卤代烷氧基（C.sub.1-6）或烷氧基（C.sub.1-6）；Y为氢、烷基（C.sub.1-6）、氟、氯或溴；Z为CH.sub.2、C.dbd.O、C.dbd.S、--CH(OH)--、--CH.sub.2 CH.sub.2 --、--CH.dbd.CH--、--(C.dbd.O)CH.sub.2 --；或C.dbd.N--O--R'，其中R'为烷基（C.sub.1-6）。
• Unraveling the C−H Arylation of Benzo‐Fused Cycloalkanones: Combined Experimental and Computational Evidence
  作者：Benjamin Large、Damien Prim

  DOI：10.1002/adsc.202001349

  日期：2021.3.16

  palladacycles to the potential reactivity of the benzo‐fused cycloalkanone family members. The experimental results were in full agreement with the trend provided by the theoretical study. A wide panel of diversely substituted benzo‐fused cycloalkanones has been successfully obtained using optimized conditions. Moreover, an approach towards polycyclic molecules has been illustrated featuring a C−H arylation

  苯并稠合环烷酮的CH官能化代表了一项合成挑战，因为此类支架在sp 2和sp 3处显示出不同的激活位点碳，双环结构和各种尺寸的环烷酮环。预期CH功能化的结果以及环烷酮环的存在和大小的影响将有助于预见到更复杂分子结构的合成途径。使用DFT计算研究了四氢萘酮，苯并亚砜和茚满酮的CH芳基化机理，并将其与苯乙酮进行了比较。通过比较能量曲线，可以确定过程的关键步骤。通过分析关键中间体的拓扑结构，可以将palladacycles的变形与苯并稠合的环烷酮家族成员的潜在反应性相关联。实验结果与理论研究的趋势完全吻合。在优化条件下，已经成功获得了各种各样的取代苯并稠合的环烷酮。此外，已经说明了一种针对多环分子的方法，该方法具有CH芳基化和第二步，可利用剩余的酮片段及其经历多种转化的能力，从而导致通往更复杂分子结构的替代途径