2-氨基-3-氟苯酚 | 53981-23-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯酚系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-氨基-3-氟苯酚
• 中文别名: 2 -氨基- 3 -氟苯酚
• 英文名称: 2-amino-3-fluorophenol
• CAS: 53981-23-0
• 化学式: C₆H₆FNO
• mdl: MFCD07368754
• 分子量: 127.118
• InChiKey: QOZLOYKAFDTQNU-UHFFFAOYSA-N

物化性质

• 熔点：
  126-127°
• 沸点：
  221.9±25.0 °C(Predicted)
• 密度：
  1.347±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 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：
  46.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R22,R37/38,R41
• 海关编码：
  2922299090
• 危险性防范说明：
  P262,P280,P301+P310,P304+P340,P305+P351+P338,P310
• 危险性描述：
  H302,H312,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Amino-3-fluorophenol
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Amino-3-fluorophenol
CAS number: 53981-23-0

---

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.

---

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.

---

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.

---

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, under −20◦C.
Storage:

---

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.

---

Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H6FNO
Molecular weight: 127.1

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

2-氨基-3-氟苯酚属于苯酚类衍生物，常被用作医药中间体。

反应信息

• 作为反应物：
  描述：

  2-氨基-3-氟苯酚 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 potassium acetate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 5-(3-(4-fluorobenzo[d]oxazol-2-yl)-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylsulfonamido)benzofuran-3-carboxamide
  参考文献：
  名称：

  开发一种新的结构类广泛作用的 HCV 非核苷抑制剂，导致 MK-8876 的发现。

  摘要：

  旨在开发一种广泛作用的 HCV NS5B 非核苷抑制剂的研究导致发现了一种新型结构类别的 5-芳基苯并呋喃，它同时与手掌 I 和手掌 II 结合区域相互作用。最初的候选药物在体外对 HCV GT1a 和 GT1b 复制子有效，并且当对慢性 GT1 感染的黑猩猩口服给药时，可诱导 HCV 病毒载量多对数减少。然而，针对临床相关 GT1a 变体的体外效力损失促使人们进一步努力开发在更广泛的 HCV 基因型和突变体中具有持续效力的化合物。最终，生物学和药物化学的合作导致了开发候选 MK-8876 的发现。MK-8876 表现出泛基因型效力特征，并保持对临床相关突变体的效力。它在大鼠和狗中表现出中等的生物利用度，但表现出与每日一次给药一致的低血浆清除率特征。在本文中，我们描述了导致 MK-8876 发现的努力，该研究进入了 1 期单药治疗研究，用于评估和表征作为治疗慢性 HCV 感染的全口服直接作用药物方案的组成部分。

  DOI：

  10.1002/cmdc.201700228
• 作为产物：
  描述：

  2,6-二氟硝基苯 在 palladium 10% on activated carbon 、 氢气 、 三溴化硼 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， -40.0~20.0 ℃ 、101.33 kPa 条件下， 反应 33.0h， 生成 2-氨基-3-氟苯酚
  参考文献：
  名称：

  开发一种新的结构类广泛作用的 HCV 非核苷抑制剂，导致 MK-8876 的发现。

  摘要：

  旨在开发一种广泛作用的 HCV NS5B 非核苷抑制剂的研究导致发现了一种新型结构类别的 5-芳基苯并呋喃，它同时与手掌 I 和手掌 II 结合区域相互作用。最初的候选药物在体外对 HCV GT1a 和 GT1b 复制子有效，并且当对慢性 GT1 感染的黑猩猩口服给药时，可诱导 HCV 病毒载量多对数减少。然而，针对临床相关 GT1a 变体的体外效力损失促使人们进一步努力开发在更广泛的 HCV 基因型和突变体中具有持续效力的化合物。最终，生物学和药物化学的合作导致了开发候选 MK-8876 的发现。MK-8876 表现出泛基因型效力特征，并保持对临床相关突变体的效力。它在大鼠和狗中表现出中等的生物利用度，但表现出与每日一次给药一致的低血浆清除率特征。在本文中，我们描述了导致 MK-8876 发现的努力，该研究进入了 1 期单药治疗研究，用于评估和表征作为治疗慢性 HCV 感染的全口服直接作用药物方案的组成部分。

  DOI：

  10.1002/cmdc.201700228

文献信息

• [EN] 2,4-DIAMINOQUINAZOLINES FOR SPINAL MUSCULAR ATROPHY<br/>[FR] 2,4-DIAMINOQUINAZOLINES UTILES POUR LE TRAITEMENT D'UNE ATROPHIE MUSCULAIRE SPINALE
  申请人：DECODE CHEMISTRY INC

  公开号：WO2005123724A1

  公开（公告）日：2005-12-29

  2,4-Diaminoquinazolines of formulae I-IV and VI (I, II, III, IV and VI) are useful for treating spinal muscular atrophy (SMA).

  2,4-二氨基喹唑啉的化学式I-IV和VI（I，II，III，IV和VI）可用于治疗脊髓性肌萎缩症（SMA）。
• N-aryl-2-oxazolidinone-5-carboxamides and their derivatives
  申请人：——

  公开号：US20040147760A1

  公开（公告）日：2004-07-29

  The present invention provides antibacterial agents having the formulae I, II, and III described herein.

  本发明提供了具有以下式I、II和III的抗菌剂。
• N-(HETERO)ARYL-PYRROLIDINE DERIVATIVES OF PYRAZOL-4-YL-PYRROLO[2,3-d]PYRIMIDINES AND PYRROL-3-YL-PYRROLO[2,3-d]PYRIMIDINES AS JANUS KINASE INHIBITORS
  申请人：Rodgers James D.

  公开号：US20100298334A1

  公开（公告）日：2010-11-25

  The present invention relates to N-(hetero)aryl-pyrrolidine derivatives of Formula I: which are JAK inhibitors, such as selective JAK1 inhibitors, useful in the treatment of JAK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及式I的N-(杂)芳基吡咯烷衍生物： 这些是JAK抑制剂，如选择性JAK1抑制剂，在治疗JAK相关疾病方面具有用处，例如炎症和自身免疫性疾病，以及癌症。
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSÉS CHIMIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010120854A1

  公开（公告）日：2010-10-21

  The invention is directed to to substituted indazole derivatives. Specifically, the invention is directed to compounds according to Formula I: wherein R1 - R6 and X are defined herein. The compounds of the invention are inhibitors of PDK1 and can be useful in the treatment of disorders characterized by constitutively activated ACG kinases such as cancer and more specifically leukemia and cancers of the breast, colon, and lung. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PDK1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  本发明涉及取代吲唑衍生物。具体而言，本发明涉及根据公式I的化合物：其中R1-R6和X在此定义。本发明的化合物是PDK1的抑制剂，可用于治疗由组成性激活的ACG激酶（如癌症，特别是白血病、乳腺癌、结肠癌和肺癌）引起的疾病。因此，本发明进一步涉及包含本发明化合物的药物组合物。本发明还进一步涉及使用本发明化合物或包含本发明化合物的药物组合物来抑制PDK1活性和治疗相关疾病的方法。
• SAR study of 4-arylazo-3,5-diamino-1<i>H</i>-pyrazoles: identification of small molecules that induce dispersal of <i>Pseudomonas aeruginosa</i> biofilms
  作者：Charlotte U. Jansen、Jesper Uhd、Jens B. Andersen、Louise D. Hultqvist、Tim H. Jakobsen、Martin Nilsson、Thomas E. Nielsen、Michael Givskov、Tim Tolker-Nielsen、Katrine M. Qvortrup

  DOI：10.1039/d1md00275a

  日期：——

  4-arylazo-3,5-diamino-1H-pyrazoles as a novel group of anti-biofilm agents. Here, we report a SAR study based on 60 analogues by examining ways in which the pharmacophore can be further optimized, for example, via substitutions in the aryl ring. The SAR study revealed the very potent anti-biofilm compound 4-(2-(2-fluorophenyl)hydrazineylidene)-5-imino-4,5-dihydro-1H-pyrazol-3-amine (2).

  通过筛选 50 000 种小分子化合物的集合，我们最近将 4-arylazo-3,5-diamino-1 H -pyrazoles 鉴定为一组新型抗生物膜剂。在这里，我们报告了一项基于 60 种类似物的 SAR 研究，通过检查可以进一步优化药效团的方法，例如通过芳环中的取代。SAR 研究揭示了非常有效的抗生物膜化合物 4-(2-(2-fluorophenyl)hydrazineylidene)-5-imino-4,5-dihydro-1 H -pyrazol-3-amine ( 2 )。