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3-碘-5-甲氧基吡啶 | 873302-36-4

中文名称
3-碘-5-甲氧基吡啶
中文别名
——
英文名称
3-iodo-5-methoxypyridine
英文别名
——
3-碘-5-甲氧基吡啶化学式
CAS
873302-36-4
化学式
C6H6INO
mdl
MFCD08235136
分子量
235.024
InChiKey
UJKNMHKWMSUTME-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    53-54°C
  • 沸点:
    274.0±20.0 °C(Predicted)
  • 密度:
    1.825±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.5
  • 重原子数:
    9
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.166
  • 拓扑面积:
    22.1
  • 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
  • 海关编码:
    2933399090
  • WGK Germany:
    3
  • 危险性防范说明:
    P280,P305+P351+P338
  • 危险性描述:
    H302

SDS

SDS:a334443f585a8ee45f88f4016bec6304
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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Iodo-5-Methoxy-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
Xi Irritant R41
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 : 235,03 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Iodo-5-Methoxy-Pyridine
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Iodo-5-Methoxy-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
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
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.
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
Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with
an afterburner and scrubber. Offer surplus and non-recyclable solutions to a licensed disposal company.
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.
R41 Risk of serious damage to eyes.
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.

制备方法与用途

应用3-碘-5-甲氧基吡啶是一种吡啶类衍生物,广泛用作医药中间体。

上下游信息

  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    3-碘-5-甲氧基吡啶三溴化硼甲醇 作用下, 以 二氯甲烷 为溶剂, 反应 2.0h, 以68%的产率得到5-碘吡啶-3-醇
    参考文献:
    名称:
    Synthesis and evaluation of 3-123I-iodo-5-[2-(S)-3-pyrrolinylmethoxy]-pyridine (niodene) as a potential nicotinic α4β2 receptor imaging agent
    摘要:
    Nicotinic acetylcholine receptors (nAChRs) are downregulated in disease conditions such as Alzheimer's and substance abuse. Presently, I-123-5-IA-85380 is used in human studies and requires over 6 h of scanning time, thus increases patient discomfort. We have designed and synthesized 3-iodo-5-[2-(S)-3-pyrrolinylmethoxy]pyridine (niodene) with the aim to have faster binding kinetics compared to I-123-5-IA-85380, which may reduce scanning time and help in imaging studies. Binding affinity K-i of niodene for rat brain alpha 4 beta 2 receptors in brain homogenate assays using H-3-cytisine was 0.27 nM. Niodene, 10 nM displaced >95% of F-18-nifene bound to alpha 4 beta 2 receptors in rat brain slices. By using the iododestannylation method, I-123-niodene was obtained in high radiochemical purity (>95%) but with low radiochemical yield (<5%) and low specific activity (similar to 100 Ci/mmol). Autoradiograms show I-123-niodene localized in the thalamus and cortex, which was displaced by nicotine (thalamus to cerebellum ratio = 4; cortex to cerebellum ratio = 1.6). Methods of radioiodination need to be further evaluated in order to obtain I-123-niodene in higher radiochemical yields and higher specific activity of this potentially useful new SPECT imaging agent. (C) 2012 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2012.10.012
  • 作为产物:
    描述:
    3-氨基-5-甲氧基吡啶硫酸 、 sodium nitrite 、 potassium iodide 作用下, 以 为溶剂, 反应 0.42h, 以48%的产率得到3-碘-5-甲氧基吡啶
    参考文献:
    名称:
    一种3-碘-5-甲氧基吡啶的合成方法
    摘要:
    本发明涉及一种3‑碘‑5‑甲氧基吡啶的合成方法。主要解决简化其合成方法的技术问题。本发明的技术方案为:一种3‑碘‑5‑甲氧基吡啶的合成方法,其特征是包括以下步骤:3‑氨基‑5‑甲氧基吡啶、硫酸溶液冰盐浴下加入亚硝酸钠反应,生成重氮盐;加入碘化物,重氮盐的重氮基被碘负离子取代,反应液用强碱溶液调pH=8‑9,然后乙酸乙酯萃取,旋干,粗产物经过色谱柱纯化,得到目标产物1:3‑碘‑5‑甲氧基吡啶。3‑碘‑5‑甲氧基吡啶主要作为医药中间体。
    公开号:
    CN107311923A
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文献信息

  • [EN] 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS<br/>[FR] 1H-PYRAZOLO [4,3-B] PYRIDINES EN TANT QU'INHIBITEURS DE PDE1
    申请人:H LUNDBECK AS
    公开号:WO2018007249A1
    公开(公告)日:2018-01-11
    The present invention provides 1H-pyrazolo[4,3-b]pyridin-7-amines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.
    本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶-7-胺作为PDE1抑制剂,并将其用作药物,特别用于治疗神经退行性疾病和精神疾病。
  • 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS
    申请人:H. Lundbeck A/S
    公开号:US20190194189A1
    公开(公告)日:2019-06-27
    The present invention provides 1H-pyrazolo[4,3-b]pyridines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.
    本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶类化合物作为PDE1抑制剂,并将其用作药物,特别用于治疗神经退行性疾病和精神疾病。
  • [EN] ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF<br/>[FR] DÉRIVÉS D'ÉTHYNE, COMPOSITIONS PHARMACEUTIQUES ET LEURS UTILISATIONS
    申请人:BOEHRINGER INGELHEIM INT
    公开号:WO2012032014A1
    公开(公告)日:2012-03-15
    invention relates to new compounds of the formula I to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.
    这项发明涉及公式I的新化合物,涉及它们作为药物的用途,涉及它们的治疗用途的方法,以及含有它们的药物组合物。
  • New compounds, pharmaceutical compositions and uses thereof
    申请人:ROTH Gerald Juergen
    公开号:US20120214782A1
    公开(公告)日:2012-08-23
    The invention relates to new compounds of the formula I to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.
    这项发明涉及公式I的新化合物,以及它们作为药物的用途,它们的治疗用途的方法,以及含有它们的药物组合物。
  • [EN] COMBINATION TREATMENTS COMPRISING ADMINISTRATION OF 1H-PYRAZOLO[4,3-B]PYRIDINES<br/>[FR] TRAITEMENTS COMBINÉS COMPRENANT L'ADMINISTRATION DE 1H-PYRAZOLO [4,3-B] PYRIDINES
    申请人:H LUNDBECK AS
    公开号:WO2019115567A1
    公开(公告)日:2019-06-20
    The present invention provides 1H-pyrazolo[4,3-b]pyridin-7-amines of formula (I) as PDE1 inhibitors together with a second compound useful in the treatment of a neurodegenerative disorder and their combined use as a medicament, in particular for the treatment of neurodegenerative and/or cognitive disorders.
    本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶-7-胺作为PDE1抑制剂,以及在治疗神经退行性疾病中有用的第二化合物,以及它们的联合使用作为药物,特别用于治疗神经退行性和/或认知障碍。
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