3-氨基-4-氟苯羧酸甲酯 | 369-26-6

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氨基-4-氟苯羧酸甲酯
• 中文别名: 3-氨基-4-氟苯甲酸甲酯
• 英文名称: methyl 3-amino-4-fluorobenzoate
• CAS: 369-26-6
• 化学式: C₈H₈FNO₂
• mdl: MFCD08689743
• 分子量: 169.155
• InChiKey: ABELEDYNIKPYTP-UHFFFAOYSA-N

物化性质

• 熔点：
  66-69

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2922499990
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-amino-4-fluorobenzoate
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: Methyl 3-amino-4-fluorobenzoate
CAS number: 369-26-6

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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: C8H8FNO2
Molecular weight: 169.2

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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 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-氨基-4-氟苯甲酸	3-amino-4-fluorobenzoic acid	2365-85-7	C7H6FNO2	155.129
  3-叠氮基-4-氟苯甲酸甲酯	methyl 3-azido-4-fluorobenzoate	125568-76-5	C8H6FN3O2	195.153
  4-氟-3-硝基苯甲酸甲酯	4-fluoro-3-nitro-benzoic acid methyl ester	329-59-9	C8H6FNO4	199.138
  间氨基苯甲酸	meta-aminobenzoic acid	99-05-8	C7H7NO2	137.138
  4-氟-3-硝基苯甲酸	3-nitro-4-fluorobenzoic acid	453-71-4	C7H4FNO4	185.111
  对氟苯甲酸	4-Fluorobenzoic acid	456-22-4	C7H5FO2	140.114

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	methyl 3-(dimethylamino)-4-fluorobenzoate	1258418-30-2	C10H12FNO2	197.209
  3-叠氮基-4-氟苯甲酸甲酯	methyl 3-azido-4-fluorobenzoate	125568-76-5	C8H6FN3O2	195.153
  ——	3,3'-dicarbomethoxy-6,6'-difluoroazobenzene	125568-88-9	C16H12F2N2O4	334.279
  N-苄基-3-氨基-4-氟苯甲酸甲酯	methyl N-benzyl-3-amino-4-fluorobenzoate	125568-82-3	C15H14FNO2	259.28
  ——	methyl 3-(2-aminoacetamido)-4-fluorobenzoate	——	C10H11FN2O3	226.207
  ——	Methyl 3-[(2-chloroacetyl)amino]-4-fluorobenzoate	1098357-81-3	C10H9ClFNO3	245.638
  ——	methyl 4-fluoro-3-(methylsulfonamido)benzoate	1457722-33-6	C9H10FNO4S	247.247
  ——	methyl 4-fluoro-3-{[(2-propen-1-yloxy)carbonyl]amino}benzoate	1195768-47-8	C12H12FNO4	253.23
  ——	methyl 3-(cyclopropanesulfonamido)-4-fluorobenzoate	1616809-47-2	C11H12FNO4S	273.285

反应信息

• 作为反应物：
  描述：

  3-氨基-4-氟苯羧酸甲酯 在 氯化亚砜 、 palladium bis[bis(diphenylphosphino)ferrocene] dichloride 、 1,5,7-三氮杂双环[4.4.0]癸-5-烯 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 、 甲苯 为溶剂， 反应 43.0h， 生成 N-(5-((2-(2,6-cis-dimethylpiperidin-1-yl)ethyl)carbamoyl)-2-fluorophenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
  参考文献：
  名称：

  [EN] SOLID FORMS OF BICYCLIC HETEROCYCLIC DERIVATIVES AS PDGF RECEPTOR MEDIATORS
  [FR] FORMES SOLIDES DE DÉRIVÉS HÉTÉROCYCLIQUES BICYCLIQUES UTILISÉES EN TANT QUE MÉDIATEURS DU RÉCEPTEUR PDGF

  摘要：

  本发明提供了药用活性剂的新型固体形式及其治疗用途。本发明还提供了药理活性剂的组合和药物组成。

  公开号：

  WO2014132220A1
• 作为产物：
  描述：

  3-溴-4-氟苯甲酸 在 tris(dibenzylideneacetone)dipalladium(0) chloroform complex 、 硫酸 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 3-氨基-4-氟苯羧酸甲酯
  参考文献：
  名称：

  Discovery of Dabrafenib: A Selective Inhibitor of Raf Kinases with Antitumor Activity against B-Raf-Driven Tumors

  摘要：

  Hyperactive signaling of the MAP kinase pathway resulting from the constitutively active B-Raf(v600E) mutated enzyme has been observed in a number of human tumors, including melanomas. Herein we report the discovery and biological evaluation of GSK2118436, a selective inhibitor of Raf kinases with potent in vitro activity in oncogenic B-Raf-driven melanoma and colorectal carcinoma cells and robust in vivo antitumor and pharmacodynamic activity in mouse models of B-Raf(v600E) human melanoma. GSK2118436 was identified as a development candidate, and early clinical results have shown significant activity in patients with B-Raf mutant melanoma.

  DOI：

  10.1021/ml4000063

文献信息

• Benzene Sulfonamide Thiazole and Oxazole Compounds
  申请人：Adams Jerry Leroy

  公开号：US20090298815A1

  公开（公告）日：2009-12-03

  The present invention provides thiazole sulfonamide and oxazole sulfonamide compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供了噻唑磺胺和噁唑磺胺化合物，含有这些化合物的组合物，以及用作药物制剂的制备方法和使用方法。
• [EN] NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS DE 3,3-DIMÉTHYLTÉTRAHYDROQUINOLÉINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2011128251A1

  公开（公告）日：2011-10-20

  A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R1 to R5 have the significance given in claim 1, can be used as a medicament.

  化合物的化学式（I）及其药用盐，其中R1至R5具有权利要求1中给定的含义，可用作药物。
• NOVEL 3,3-DIMETHYL TETRAHYDROQUINOLINE DERIVATIVES
  申请人：Chen Li

  公开号：US20110257151A1

  公开（公告）日：2011-10-20

  A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R 1 to R 5 have the significance given in claim 1 , can be used as a medicament.

  式（I）的化合物以及其药学上可接受的盐，其中R1至R5具有权利要求1中给定的含义，可用作药物。
• [EN] BICYCLIC HYDROXAMIC ACIDS USEFUL AS INHIBITORS OF MAMMALIAN HISTONE DEACETYLASE ACTIVITY<br/>[FR] ACIDES HYDROXAMIQUES BICYCLIQUES UTILES COMME INHIBITEURS DE L'ACTIVITÉ HISTONE DÉSACÉTYLASE CHEZ LE MAMMIFÈRE
  申请人：KANCERA AB

  公开号：WO2017108282A1

  公开（公告）日：2017-06-29

  A compound of formula (Ia) or (Ib) or a pharmaceutically acceptable salt thereof. The compound is an inhibitor of a histone deacetylase, and as such is useful in terepy, e.g. in the treatment of autoimmune disorders, mental disorders, neurodegenerative disorders, and hyperproliferative disorders.

  化合物的化学式（Ia）或（Ib）或其药学上可接受的盐。该化合物是组蛋白去乙酰化酶的抑制剂，因此在治疗自身免疫性疾病、精神障碍、神经退行性疾病和过度增生性疾病等方面非常有用。
• [EN] THIAZOLE AND OXAZOLE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE À BASE DE THIAZOLE ET D'OXAZOLE
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2009076140A1

  公开（公告）日：2009-06-18

  The present invention provides thiazole and oxazole compounds, compositions containing the same, as well as processes for the preparation and methods for their use as pharmaceutical agents.

  本发明提供了噻唑和恶唑化合物、含有该化合物的组合物，以及它们的制备方法和作为药物的应用方法。