5-溴-2-羟基异烟酸 | 913836-16-5

• 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: 5-溴-2-羟基异烟酸
• 中文别名: 2-羟基-5-溴异烟酸
• 英文名称: 5-Bromo-2-hydroxyisonicotinic acid
• 英文别名: 5-bromo-2-oxo-1H-pyridine-4-carboxylic acid
• CAS: 913836-16-5
• 化学式: C₆H₄BrNO₃
• 分子量: 218.007
• InChiKey: SXQBUACWNOVEDX-UHFFFAOYSA-N

物化性质

• 熔点：
  258-262
• 沸点：
  328.4±42.0 °C(Predicted)
• 密度：
  2.015±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-hydroxyisonicotinic acid
Synonyms: 5-Bromo-2-hydroxy-4-pyridinecarboxylic acid; 5-Bromo-4-carboxy-2(1H)-pyridinone

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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: 5-Bromo-2-hydroxyisonicotinic acid
CAS number: 913836-16-5

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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.
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: C6H4BrNO3
Molecular weight: 218.0

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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 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：

  5-溴-2-羟基异烟酸 在 吡啶 、 吡啶-N-氧化物 、 ammonium hydroxide 、 potassium phosphate 、 四(三苯基膦)钯 、 草酰氯 、 lithium hydroxide monohydrate 、 硫酸 、 copper diacetate 作用下， 以 甲醇 、 乙二醇二甲醚 、 二氯甲烷 、 水 为溶剂， 反应 4.0h， 生成 5-(4-Fluorophenyl)-2-oxo-1-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
  参考文献：
  名称：

  [EN] ANTI-FIBROTIC PYRIDINONES
  [FR] PYRIDINONES ANTI-FIBROTIQUES

  摘要：

  公开号：

  WO2015153683A8
• 作为产物：
  描述：

  5-溴-2-甲氧基异烟醛 在 甲酸 、 硫酸 、 氢溴酸 、 双氧水 作用下， 以 水 为溶剂， 生成 5-溴-2-羟基异烟酸
  参考文献：
  名称：

  ANTI-FIBROTIC PYRIDINONES

  摘要：

  揭示了吡啶酮化合物，制备这些化合物的方法，以及治疗纤维化疾病的方法。

  公开号：

  US20140094456A1

文献信息

• AMINO ACID COMPOUNDS AND METHODS OF USE
  申请人：Pliant Therapeutics, Inc.

  公开号：US20200109141A1

  公开（公告）日：2020-04-09

  The invention relates to compounds of formula (I): or a salt thereof, wherein R 1 , G, L 1 , L 2 , L 3 , and Y are as described herein. Compounds of formula (I) and pharmaceutical compositions thereof are inhibitors of one, or both of, αvβ 1 integrin and αvβ 6 integrin that are useful for treating fibrosis such as in nonalcoholic steatohepatitis (NASH), idiopathic pulmonary fibrosis (IPF) and nonspecific interstitial pneumonia (NSIP).

  本发明涉及如下公式(I)的化合物： 或其盐，其中R1、G、L1、L2、L3和Y如本文所述。公式(I)的化合物及其药物组合物是αvβ1整合素和/或αvβ6整合素的一种或两种的抑制剂，用于治疗纤维化，如非酒精性脂肪肝炎（NASH）、特发性肺纤维化（IPF）和非特异性间质性肺炎（NSIP）。
• ANTI-FIBROTIC PYRIDINONES
  申请人：InterMune, Inc.

  公开号：US20140094456A1

  公开（公告）日：2014-04-03

  Disclosed are pyridinone compounds, method for preparing these compounds, and methods for treating fibrotic disorders.

  揭示了吡啶酮化合物，制备这些化合物的方法，以及治疗纤维化疾病的方法。
• [EN] BICYCLIC PYRIDONE LACTAMS AND METHODS OF USE THEREOF<br/>[FR] LACTAMES DE PYRIDONE BICYCLIQUES ET LEURS MÉTHODES D'UTILISATION
  申请人：HOFFMANN LA ROCHE

  公开号：WO2018073193A1

  公开（公告）日：2018-04-26

  The invention provides novel compounds having the general formula (I) wherein R1, X, Zlto Z5, L, n, the A ring, and the B ring, are as described herein, pharmaceutical compositions including the compounds and methods of using the compounds.Compounds (I) act as inhibitors of RIP1 kinase.

  这项发明提供了具有一般式（I）的新化合物，其中R1、X、Z1至Z5、L、n、A环和B环如本文所述，包括这些化合物的药物组合物以及使用这些化合物的方法。化合物（I）作为RIP1激酶的抑制剂。
• Substituted amino acids as integrin inhibitors
  申请人：Pliant Therapeutics, Inc.

  公开号：US11180494B2

  公开（公告）日：2021-11-23

  The invention relates to compounds of formula (I): or a salt thereof, wherein R1, G, L1, L2, L3, and Y are as described herein. Compounds of formula (I) and pharmaceutical compositions thereof are inhibitors of one, or both of, αvβ1 integrin and αvβ6 integrin that are useful for treating fibrosis such as in nonalcoholic steatohepatitis (NASH), idiopathic pulmonary fibrosis (IPF) and nonspecific interstitial pneumonia (NSIP).

  本发明涉及式 (I) 化合物： 或其盐，其中 R1、G、L1、L2、L3 和 Y 如本文所述。式（I）化合物及其药物组合物是αvβ1整合素和αvβ6整合素中一种或两种的抑制剂，可用于治疗纤维化，如非酒精性脂肪性肝炎（NASH）、特发性肺纤维化（IPF）和非特异性间质性肺炎（NSIP）。
• SPIROCYCLIC GPR40 MODULATORS
  申请人：Amgen, Inc

  公开号：EP2358656A2

  公开（公告）日：2011-08-24