2-羟基-3-氟-4-三氟甲基吡啶 | 1227594-89-9

• 物质功能分类: 医药中间体 - 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: 2-羟基-3-氟-4-三氟甲基吡啶
• 英文名称: 3-fluoro-4-(trifluoromethyl)pyridin-2-ol
• 英文别名: 3-Fluoro-4-(trifluoromethyl)pyridin-2(1H)-one；3-fluoro-4-(trifluoromethyl)-1H-pyridin-2-one
• CAS: 1227594-89-9
• 化学式: C₆H₃F₄NO
• 分子量: 181.09
• InChiKey: CUVQCPUTFJFSFU-UHFFFAOYSA-N

物化性质

• 沸点：
  189.6±40.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933399090
• 危险品运输编号：
  UN 2811
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Hydroxy-3-Fluoro-4-(Trifluoromethyl)Pyridine
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
Precautionary statement(s)
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 181,09 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Hydroxy-3-Fluoro-4-(Trifluoromethyl)Pyridine
Acute Tox. 3; H301 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Hydroxy-3-Fluoro-4-(Trifluoromethyl)Pyridine
T, R25 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

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SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (2-Hydroxy-3-Fluoro-4-(Trifluoromethyl)Pyridine)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (2-Hydroxy-3-Fluoro-4-(Trifluoromethyl)Pyridine)
IATA: Toxic solid, organic, n.o.s. (2-Hydroxy-3-Fluoro-4-(Trifluoromethyl)Pyridine)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H301 Toxic if swallowed.
Full text of R-phrases referred to under sections 2 and 3
T Toxic
R25 Toxic if swallowed.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  2-羟基-3-氟-4-三氟甲基吡啶 在 N-溴代丁二酰亚胺(NBS) 、 三氟乙酸 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以77%的产率得到5-bromo-3-fluoro-4-(trifluoromethyl)pyridine-2-ol
  参考文献：
  名称：

  [EN] INHIBITING HUMAN INTEGRIN α4β7
  [FR] INHIBITION DE L'INTÉGRINE HUMAINE α4β7

  摘要：

  公开号：

  WO2021076890A4
• 作为产物：
  描述：

  3-氟-4-(三氟甲基)吡啶 在 甲基三氧化铼(VII) 氢气 、 双氧水 、 三氟乙酸酐 作用下， 反应 15.0h， 生成 2-羟基-3-氟-4-三氟甲基吡啶
  参考文献：
  名称：

  NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS

  摘要：

  公式I的杂环芳化合物是HIV反转录酶抑制剂，其中R1、R2、R3、R4和R5在此定义。公式I的化合物及其药学上可接受的盐在抑制HIV反转录酶、预防和治疗HIV感染以及预防、延缓AIDS的发病或进展方面是有用的。这些化合物及其盐可以作为药物组合中的成分使用，可选地与其他抗病毒药物、免疫调节剂、抗生素或疫苗结合使用。

  公开号：

  US20110245296A1
• 作为试剂：
  描述：

  3-(chloromethyl)-1-(2-methoxypropan-2-yl)-4-methyl-1H-1,2,4-triazol-5(4H)-one 、 2-羟基-3-氟-4-三氟甲基吡啶 在 2-羟基-3-氟-4-三氟甲基吡啶 作用下， 生成 3-fluoro-1-((1-(2-methoxypropan-2-yl)-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl)-4-(trifluoromethyl)pyridin-2(1H)-one
  参考文献：
  名称：

  [EN] PROCESS FOR MAKING REVERSE TRANSCRIPTASE INHIBITORS
  [FR] PROCÉDÉ DE PRÉPARATION D'INHIBITEURS DE TRANSCRIPTASE INVERSE

  摘要：

  本发明涉及一种合成3-(取代苯氧基)-1-[(5-氧代-4,5-二氢-1H-1,2,4-三唑-3-基)甲基]-吡啶-2(1H)-酮衍生物的新工艺。本发明的合成方法所得到的化合物是HIV反转录酶抑制剂，可用于抑制反转录酶、HIV复制以及治疗人体免疫缺陷病毒感染。

  公开号：

  WO2014089140A1

文献信息

• [EN] BICYCLIC FUSED PYRIDINE COMPOUNDS AS INHIBITORS OF TAM KINASES<br/>[FR] COMPOSÉS DE PYRIDINE BICYCLIQUES FUSIONNÉS UTILISÉS EN TANT QU'INHIBITEURS DE KINASES TAM
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2019113190A1

  公开（公告）日：2019-06-13

  Provided herein are compounds of the Formula (I): and stereoisomers, tautomers and pharmaceutically acceptable salts thereof, wherein Ring A, X1, X2, X3, R1, R2 and R3 are as defined herein, which are inhibitors of one or more TAM kinases and are useful in the treatment and prevention of diseases which can be treated with a TAM kinase inhibitor.

  本文提供了Formula (I)的化合物及其立体异构体、互变异构体和药用可接受的盐，其中环A、X1、X2、X3、R1、R2和R3如本文所定义，这些化合物是一种或多种TAM激酶的抑制剂，并且在治疗和预防可以用TAM激酶抑制剂治疗的疾病中非常有用。
• [EN] DIHYDROQUINAZOLIN-2-ONE DERIVATIVES AS SELECTIVE CYTOTOXIC AGENTS USEFUL IN THE TREATMENT OF HIV<br/>[FR] DÉRIVÉS DE DIHYDROQUINAZOLIN-2-ONE EN TANT QU'AGENTS CYTOTOXIQUES SÉLECTIFS UTILES DANS LE TRAITEMENT DU VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2022046844A1

  公开（公告）日：2022-03-03

  The present disclosure is directed to tetrahydroquinazoline derivatives of Formula I and their use for selectively killing HIV infected GAG-POL expressing cells without concomitant cytotoxicity to HIV naïve cells, and for the treatment or prophylaxis of infection by HIV, or for the treatment, prophylaxis or delay in the onset or progression of AIDS or AIDS Related Complex (ARC).

  本公开涉及公式I的四氢喹噁啉衍生物及其用于选择性杀灭HIV感染的GAG-POL表达细胞，而不对HIV天然细胞产生细胞毒性，以及用于治疗或预防HIV感染，或用于治疗、预防或延缓艾滋病或艾滋病相关综合征（ARC）的发病或进展。
• [EN] NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] INHIBITEURS DE TRANSCRIPTASE INVERSE NON NUCLÉOSIDIQUES
  申请人：MERCK FROSST CANADA LTD

  公开号：WO2011120133A1

  公开（公告）日：2011-10-06

  Heteroaromatic compounds of Formula I: (I) are HIV reverse transcriptase inhibitors, wherein R1, R2, R3; R4 and R5 are defined herein. The compounds of Formula I and their pharmaceutically acceptable salts are useful in the inhibition of HIV reverse transcriptase, the prophylaxis and treatment of infection by HIV and in the prophylaxis, delay in the onset or progression, and treatment of AIDS. The compounds and their salts can be employed as ingredients in pharmaceutical compositions, optionally in combination with other antivirals, immunomodulators, antibiotics or vaccines.

  公式I的杂环芳香化合物：（I）是HIV反转录酶抑制剂，其中R1，R2，R3; R4和R5在此处定义。公式I的化合物及其药学上可接受的盐在抑制HIV反转录酶，预防和治疗HIV感染以及预防，延迟发病或进展和治疗艾滋病方面是有用的。这些化合物及其盐可以与其他抗病毒药物，免疫调节剂，抗生素或疫苗组合使用作为制药组合物的成分。
• PROCESS FOR MAKING REVERSE TRANSCRIPTASE INHIBITORS
  申请人：ITOH Tetsuji

  公开号：US20150329521A1

  公开（公告）日：2015-11-19

  The present invention is directed to a novel process for synthesizing 3-(substituted phenoxy)-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl])-pyridin-2(1H)-one derivatives. The compounds synthesized by the processes of the invention are HIV reverse transcriptase inhibitors useful for inhibiting reverse transcriptase, HIV replication and the treatment of human immunodeficiency virus infection in humans.

  本发明涉及一种新型合成3-(取代苯氧基)-1-[(5-氧代-4,5-二氢-1H-1,2,4-三唑-3-基)甲基]-吡啶-2(1H)-酮衍生物的方法。本发明所合成的化合物是HIV反转录酶抑制剂，用于抑制反转录酶、HIV复制以及治疗人类免疫缺陷病毒感染。
• PHARMACEUTICAL COMPOSITION COMPRISING A NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR
  申请人：Merck Canada Inc.

  公开号：EP2924034A1

  公开（公告）日：2015-09-30

  The invention relates to a pharmaceutical composition comprising an effective amount of the compound: or a pharmaceutically acceptable salt thereof and a pharmaceutically acceptable carrier and further comprising an effective amount of an anti-HIV agent. The invention further relates to use of said pharmaceutical composition for the prophylaxis or treatment of infection by HIV or for the prophylaxis, treatment, or delay in the onset of AIDS in a subject in need thereof.

  本发明涉及一种药物组合物，其中包含有效量的化合物： 或其药学上可接受的盐和药学上可接受的载体，并进一步包含有效量的抗 HIV 剂。本发明进一步涉及所述药物组合物用于预防或治疗艾滋病病毒感染，或用于预防、治疗或延缓有需要的受试者的艾滋病发病。