3-氟-4-溴吡啶盐酸盐 | 1159811-44-5

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 3-氟-4-溴吡啶盐酸盐
• 英文名称: 4-bromo-3-fluoropyridine hydrochloride
• 英文别名: 4-bromo-3-fluoropyridine;hydrochloride
• CAS: 1159811-44-5
• 化学式: C₅H₃BrFN*ClH
• 分子量: 212.449
• InChiKey: NNSNDHTUFCXSAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.41
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.9
• 氢给体数：
  1
• 氢受体数：
  2

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-3-fluoropyridine, HCl
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: 4-Bromo-3-fluoropyridine, HCl
CAS number: 1159811-44-5

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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, refrigerated.
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: C5H3BrFN.ClH
Molecular weight: 212.4

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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, nitrogen oxides, hydrogen chloride, hydrogen fluoride, hy-
drogen 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：

  3-氟-4-溴吡啶盐酸盐 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 、 potassium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 37.33h， 生成 ethyl 5-(3-fluoropyridin-4-yl)isoxazole-3-carboxylate
  参考文献：
  名称：

  COMPOUNDS AND USES THEREOF

  摘要：

  本发明涉及用于治疗神经系统疾病的化合物。本发明的化合物可以单独或与其他药用活性剂结合使用，用于治疗或预防神经系统疾病。

  公开号：

  US20190330198A1

文献信息

• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• [EN] TREATMENT OF AUTISM SPECTRUM DISORDERS, OBSESSIVE-COMPULSIVE DISORDER AND ANXIETY DISORDERS<br/>[FR] TRAITEMENT DE TROUBLES DU SPECTRE AUTISTIQUE, DE TROUBLES OBSESSIVO-COMPULSIFS ET DE TROUBLES DE L'ANXIÉTÉ
  申请人：RUGEN HOLDINGS CAYMAN LTD

  公开号：WO2018098128A1

  公开（公告）日：2018-05-31

  Disclosed are methods for treating NMDA receptor-mediated disorders by administering certain NR2B subunit-selective NMDA (N methyl-D aspartate) antagonists. NMDA receptor-mediated disorders include autism spectrum disorders, obsessive-compulsive disorder and anxiety disorders.

  揭示了通过给予特定NR2B亚单位选择性NMDA（N-甲基-D-天冬氨酸）拮抗剂来治疗NMDA受体介导的疾病的方法。NMDA受体介导的疾病包括自闭症谱系障碍、强迫症和焦虑症。
• [EN] MODULATORS OF THE GPR119 RECEPTOR AND THE TREATMENT OF DISORDERS RELATED THERETO<br/>[FR] MODULATEURS DU RÉCEPTEUR GPR119 ET TRAITEMENT DE TROUBLES QUI LUI SONT ASSOCIÉS
  申请人：ARENA PHARM INC

  公开号：WO2012135570A1

  公开（公告）日：2012-10-04

  The present invention relates to compounds of Formula (Ia) and pharmaceutically acceptable salts, solvates, and hydrates thereof, that are useful as a single agent or in combination with one or more pharmaceutical agents, such as, an inhibitor of DPP-IV, a biguanide, or an alpha-glucosidase inhibitor, in the treatment of, for example, a disorder selected from: a GPR119-receptor-related disorder; a condition ameliorated by increasing a blood incretin level; a metabolic-related disorder; type 2 diabetes; obesity; and complications related thereto.

  本发明涉及式(Ia)化合物以及药用可接受的盐、溶剂化物和水合物，它们作为单一药剂或与一个或多个药物制剂如DPP-IV抑制剂、双胍类药物或α-葡萄糖苷酶抑制剂联合使用，在例如治疗以下疾病中有用：GPR119受体相关疾病；通过增加血液中肠促胰岛素水平而改善的状况；代谢相关疾病；2型糖尿病；肥胖；及其相关并发症。
• [EN] INDOLIN-2-ONE AND 1,3-DIHYDRO-PYRROLO[3,2-c]PYRIDIN-2-ONE DERIVATIVES<br/>[FR] DÉRIVÉS D'INDOLIN-2-ONE ET DE 1,3-DIHYDRO-PYRROLO[3,2-C]PYRIDIN-2-ONE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2015177110A1

  公开（公告）日：2015-11-26

  The present invention is concerned with indolin-2-one and l,3-dihydro-pyrrolo[3,2-c]pyridin-2-one derivatives of general formula (I) wherein Ar1 is phenyl, pyridinyl or pyrimidinyl; Ar2 is a 5 or 6 membered heteroaryl group, containing 2 or 3 heteroatoms, selected from N, O or S; R1 is hydrogen, lower alkyl, halogen or lower alkoxy; R2 is hydrogen or lower alkyl; R3 is hydrogen, lower alkyl, lower alkyl substituted by hydroxy, cycloalkyl, oxetan-3-yl, pyridinyl, imidazolyl, pyrazolyl, pyrimidinyl, which rings may optionally substituted by lower alkyl, or is -(CH2)3-S(O)2-cyclopropyl; X is CH or N; n is 1 or 2; as well as with a pharmaceutically acceptable salts thereof, with a racemic mixture, or with its corresponding enantiomer and/or optical isomer and/or stereoisomer thereof, for use in the treatment of certain central nervous system disorders which are positive (psychosis) and negative symptoms of schizophrenia, substance abuse, alcohol and drug addiction, obsessive-compulsive disorders, cognitive impairment, bipolar disorders, mood disorders, major depression, treatment resistant depression, anxiety disorders, Alzheimer's disease, autism, Parkinson's disease, chronic pain, borderline personality disorder, sleep disturbances, chronic fatigue syndrome, stiffness, antiinflammatory effects in arthritis and balance problems.

  本发明涉及一般式(I)的吲哚啉-2-酮和1,3-二氢吡咯并[3,2-c]吡啶-2-酮衍生物，其中Ar1是苯基、吡啶基或嘧啶基；Ar2是含有2个或3个N、O或S杂原子的5或6元杂芳基团；R1是氢、低碳基、卤素或低烷氧基；R2是氢或低碳基；R3是氢、低碳基、低碳基取代的羟基、环烷基、氧杂环丙烯基、吡啶基、咪唑基、吡唑基、嘧啶基，这些环可能被低碳基取代，或者是-(CH2)3-S(O)2-环丙基；X是CH或N；n为1或2；以及其药学上可接受的盐、消旋混合物、对映体和/或光学异构体和/或立体异构体，用于治疗某些中枢神经系统疾病，包括精神病（正性症状和负性症状）、精神分裂症、物质滥用、酒精和药物成瘾、强迫症、认知障碍、双相情感障碍、情绪障碍、重度抑郁症、治疗难治性抑郁症、焦虑症、阿尔茨海默病、自闭症、帕金森病、慢性疼痛、边缘性人格障碍、睡眠障碍、慢性疲劳综合征、僵硬、关节炎中的抗炎作用和平衡问题。
• [EN] BRIDGED PIPERIDINE DERIVATIVES<br/>[FR] DÉRIVÉS DE PIPÉRIDINE PONTÉS
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017097728A1

  公开（公告）日：2017-06-15

  The present invention relates to a compound of formula (I), wherein Het Ar is a five or six membered hetaryl group, containing one, two or three heteroatoms, selected from N, O or S; R1 is hydrogen, lower alkyl, lower alkyl substituted by halogen, halogen, or lower alkoxy; R2 is lower alkyl substituted by halogen, -CH2-C3-6-cycloalkyl, substituted by one or two substituents, selected from lower alkyl substituted by halogen or halogen, or is lower alkenyl substituted by halogen; R3 is hydrogen, lower alkyl substituted by halogen, lower alkyl, halogen, C3-6-cycloalkyl or lower alkyl substituted by hydroxy; n is 1 or 2; for n = 2, R1 can be independent to each other; Y is CH or N; or to a pharmaceutically active acid addition salt thereof, to a racemic mixture or its corresponding enantiomer and/or optical isomer and/or stereoisomer thereof. The compounds may be used for the treatment of Alzheimer's disease, cerebral amyloid angiopathy, hereditary cerebral hemorrhage with amyloidosis, Dutch-type (HCHWA-D), multi-infarct dementia, dementia pugilistica or Down syndrome.

  本发明涉及一个化合物的结构式（I），其中Het Ar是一个含有N、O或S中的一个、两个或三个杂原子的五元或六元杂芳基团；R1是氢、低碳烷基、被卤素取代的低碳烷基、卤素或低烷氧基；R2是被卤素取代的低碳烷基、-CH2-C3-6-环烷基、被一个或两个取代基取代的低碳烷基（取代基选自被卤素取代的低烷基或卤素）或被卤素取代的低烯基；R3是氢、被卤素取代的低碳烷基、低碳烷基、卤素、C3-6-环烷基或被羟基取代的低碳烷基；n为1或2；当n=2时，R1可以相互独立；Y是CH或N；或其药用活性酸盐，或其对映体和/或光学异构体和/或立体异构体的拉氏混合物。这些化合物可用于治疗阿尔茨海默病、脑淀粉样血管病、遗传性脑出血伴淀粉样变性、荷兰型（HCHWA-D）、多发性梗死性痴呆、拳击性痴呆或唐氏综合征。