2-氯-5-氟-3-碘吡啶 | 884494-33-1

• 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-氯-5-氟-3-碘吡啶
• 英文名称: 3-iodo-2-chloro-5-fluoropyridine
• 英文别名: 2-chloro-5-fluoro-3-iodo-pyridine；2-Chloro-5-fluoro-3-iodopyridine
• CAS: 884494-33-1
• 化学式: C₅H₂ClFIN
• mdl: MFCD03095255
• 分子量: 257.433
• InChiKey: KNGPAZKKHRTDEM-UHFFFAOYSA-N

物化性质

• 沸点：
  240.9±35.0 °C(Predicted)
• 密度：
  2.129±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 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：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R22
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H302
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Chloro-5-Fluoro-3-Iodo-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

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
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
Xn Harmful R22
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 Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
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.

---

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 257,43 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Chloro-5-Fluoro-3-Iodo-Pyridine
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Chloro-5-Fluoro-3-Iodo-Pyridine
Xn, R22 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

---

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. 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

---

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

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
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.

---

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 Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

---

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

---

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

---

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

---

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.

---

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

---

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.

---

SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

---

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

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful 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-氯-5-氟-3-碘吡啶 、 4-iodo-N-methylpyridin-3-amine 在 异丙基氯化镁 、 三乙胺 、 zinc(II) chloride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 8.5h， 生成 N-(2-chloro-5-fluoro-[3,4']bipyridinyl-3'-yl)-N-methyl-3,5-bis-trifluoromethyl-benzamide
  参考文献：
  名称：

  [EN] 3-AMINO-PYRIDINES AS GPBAR1 AGONISTS
  [FR] 3-AMINOPYRIDINES EN TANT QU'AGONISTES DE GPBAR1

  摘要：

  公开号：

  WO2012117000A8
• 作为产物：
  描述：

  2-氯-5-氟烟酸 在 N-碘代丁二酰亚胺 、 tetrakis(acetonitrile)copper(I)tetrafluoroborate 、 1-fluoro-2,4,6-trimethylpyridin-1-ium tetrafluoroborate 作用下， 以 乙腈 为溶剂， 反应 6.0h， 以57%的产率得到2-氯-5-氟-3-碘吡啶
  参考文献：
  名称：

  （杂）芳基羧酸脱羧卤化的统一方法

  摘要：

  芳基卤化物是合成化学中的基本基序，在金属介导的交叉偶联反应中起着关键作用，并在药物发现中充当重要的支架。尽管芳基羧酸的热脱羧官能化已得到广泛探索，但现有的卤代脱羧方法的范围仍然有限，并且目前不存在提供从芳基羧酸前体获得任何类型的芳基卤化物的统一策略。在此，我们报告了一种通过配体到金属电荷转移对（杂）芳基羧酸进行直接脱羧卤化的通用催化方法。该策略适用于极其广泛的底物范围。我们利用芳基自由基中间体实现不同的功能化途径：(1) 原子转移以获取溴代或碘代（杂）芳烃或（2）自由基被铜捕获并随后还原消除以生成氯代或氟代（杂）芳烃。所提出的配体到金属的电荷转移机制得到了一系列光谱研究的支持。

  DOI：

  10.1021/jacs.2c02392

文献信息

• A modified approach to C-14-labeled 2-(3,4-difluorophenoxy)-5-fluoronicotinic acid and other halogen-substituted analogs
  作者：Yinsheng Zhang、Zhigang Jian、Wayne T. Stolle

  DOI：10.1002/jlcr.1887

  日期：2011.6.15

  A modified approach to a carbon-14-labeled pyridine ring system was developed based on the electrocyclic ring-closure of 1,4,4-trisubstituted butadiene. The new method was applied to prepare 2-(3,4-difluorophenoxy)-5-fluoro-[2-14C] nicotinic acid and other halogen-substituted analogs. The targeted compound was isolated with a radiochemical purity of >98% and a specific activity of 53 mCi/mmol from four radiochemical steps, starting from ethyl [1-14C] cyanoacetate in an overall radiochemical yield of 39%. Copyright © 2011 John Wiley & Sons, Ltd.

  基于1,4,4-三取代丁二烯的电环合闭环反应，开发了一种改良的碳-14标记吡啶环系方法。该新方法应用于制备2-(3,4-二氟苯氧基)-5-氟-[2-14C]尼古丁酸及其他卤素取代的类似物。从乙基[1-14C]氰基乙酸酯出发，经过四步放射化学步骤，总放射化学产率为39%，分离得到了目标化合物，其放射化学纯度>98%，比活度为53 mCi/mmol。版权所有 © 2011 John Wiley & Sons, Ltd。
• 3-AMINO-PYRIDINES AS GPBAR1 AGONISTS
  申请人：Bissantz Caterina

  公开号：US20120232051A1

  公开（公告）日：2012-09-13

  This invention relates to novel 3-aminopyridines of the formula wherein B 1 , B 2 and R 1 to R 6 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  这项发明涉及以下结构的新型3-氨基吡啶： 其中B1、B2和R1至R6如描述和索赔中所定义，并且其药学上可接受的盐。这些化合物是GPBAR1激动剂，可用作治疗诸如2型糖尿病等疾病的药物。
• 3-amino-pyridines as GPBAR1 agonists
  申请人：HOFFMANN-LA ROCHE INC.

  公开号：US10385022B2

  公开（公告）日：2019-08-20

  This invention relates to novel 3-aminopyridines of the formula wherein B1, B2 and R1 to R6 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  本发明涉及新型 3-氨基吡啶，其式为 其中 B1、B2 和 R1 至 R6 如说明书和权利要求书中所定义，以及其药学上可接受的盐类。这些化合物是 GPBAR1 激动剂，可用作治疗 II 型糖尿病等疾病的药物。
• US8987307B2
  申请人：——

  公开号：US8987307B2

  公开（公告）日：2015-03-24