4-溴噻吩-2-羧酰胺 | 83933-17-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 4-溴噻吩-2-羧酰胺
• 英文名称: 4-bromothiophene-2-carboxamide
• CAS: 83933-17-9
• 化学式: C₅H₄BrNOS
• mdl: MFCD09859843
• 分子量: 206.063
• InChiKey: WPIFYCRDSOUHLT-UHFFFAOYSA-N

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：
  0.0
• 拓扑面积：
  71.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H317,H319

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4-Bromo-2-Thiophenecarboxamide
: CBR01287
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.

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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 4), H302
Eye irritation (Category 2), H319
Skin sensitisation (Category 1), H317
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
R36
R43
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)
Harmful if swallowed.
May cause an allergic skin reaction.
Causes serious eye irritation.
Precautionary statement(s)
Wear protective gloves.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
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 : 206,06 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4-Bromo-2-Thiophenecarboxamide
Acute Tox. 4; Eye Irrit. 2; Skin <= 100 %
Sens. 1; H302, H317, H319
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
4-Bromo-2-Thiophenecarboxamide
Xn, R22R36R43 <= 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. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
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
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.

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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 Solids
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
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
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
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.

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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
No data available
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

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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: - 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

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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
Harmful if swallowed.
May cause an allergic skin reaction.
Causes serious eye irritation.
Skin Sens. Skin sensitisation
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R36 Irritating to eyes.
R43 May cause sensitisation by skin contact.
Further information
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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-溴噻吩-2-羧酰胺 在 sodium chloride 、 三氯氧磷 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 4-溴噻吩-2-腈
  参考文献：
  名称：

  [EN] INDOLE SULFONAMIDE MODULATORS OF PROGESTERONE RECEPTORS
  [FR] SULFAMIDE D'INDOLE MODULATEUR DE RÉCEPTEURS DE LA PROGESTÉRONE

  摘要：

  公开号：

  WO2007087488A3
• 作为产物：
  描述：

  4-溴噻吩-2-腈 在 双氧水 、 potassium carbonate 作用下， 生成 4-溴噻吩-2-羧酰胺
  参考文献：
  名称：

  Fournari,P. et al., Bulletin de la Societe Chimique de France, 1967, p. 4115 - 4120

  摘要：

  DOI：

文献信息

• Highly efficient synthesis of primary amides <i>via</i> aldoximes rearrangement in water under air atmosphere catalyzed by an ionic ruthenium pincer complex
  作者：Fa-Liu Yang、Xinju Zhu、Dun-Kang Rao、Xiao-Niu Cao、Ke Li、Yan Xu、Xin-Qi Hao、Mao-Ping Song

  DOI：10.1039/c6ra07515k

  日期：——

  aldoximes to primary amides has been evaluated using pincer ruthenium complexes a–c, among which the ionic Ru catalyst a proved to be the most efficient in water under air atmosphere. A variety of (hetero)arene aldoximes proceeded smoothly to afford amides in high yields with good functional group compatibilities. Furthermore, a direct synthetic route of amides from aldehydes, hydroxylamine hydrochloride

  使用夹钳式钌络合物a–c评估了醛肟肟向伯酰胺的转化，其中离子Ru催化剂a被证明在空气中在水中是最有效的。各种（杂）芳烃醛肟可顺利进行，以高收率提供具有良好官能团相容性的酰胺。此外，还描述了由醛，盐酸羟胺和碳酸钠直接合成酰胺的途径，其底物包括共轭醛和脂族醛。该方案操作简单，并以低催化剂负载量（0.5摩尔％）进行。
• Substituted nitrogen-containing heteroaryl derivatives useful as modulators of the histamine H4 receptor
  申请人：Gaul Michael D.

  公开号：US20090069305A1

  公开（公告）日：2009-03-12

  The present invention relates to substituted nitrogen-containing heteroaryl derivatives, pharmaceutical compositions containing them, and methods of using any of these derivatives and compositions for H 4 receptor activity modulation and the treatment of states mediated by histamine H 4 receptor activity.

  本发明涉及取代的含氮杂芳基衍生物、含有它们的药物组合物，以及使用这些衍生物和组合物中的任一种用于调节H4受体活性和治疗由组胺H4受体活性介导的状态的方法。
• 一种杂环化合物及其用途
  申请人：中国科学院上海药物研究所

  公开号：CN112940004B

  公开（公告）日：2022-07-12

  本公开涉及一种由通式I表示的杂环化合物、其可药用的盐、立体异构体、对映异构体、非对映异构体、阻转异构体、光学异构体、外消旋体、多晶型物、溶剂合物或经同位素标记的化合物，包含该杂环化合物的药物组合物及其制药用途。本公开的杂环化合物为一类免疫调节剂，具体而言，是涉及一类激活STING的化合物的免疫调节剂。
• Transition metal-free synthesis of primary amides from aldehydes and hydroxylamine hydrochloride
  作者：Wei Wang、Xue-Mei Zhao、Jing-Li Wang、Xin Geng、Jun-Fang Gong、Xin-Qi Hao、Mao-Ping Song

  DOI：10.1016/j.tetlet.2014.04.020

  日期：2014.5

  Primary aromatic amides can be synthesized from aldehydes and hydroxylamine hydrochloride in the presence of Cs2CO3. Various aromatic aldehydes (include some heteroaromatic aldehydes) are able to generate the corresponding aromatic amides in moderate to excellent yields.

  伯芳族酰胺可以在Cs 2 CO 3存在下由醛和盐酸羟胺合成。各种芳族醛（包括一些杂芳族醛）能够以中等至优异的产率生成相应的芳族酰胺。
• Synthesis, Nicotinic Acetylcholine Receptor Binding, and in Vitro and in Vivo Pharmacological Properties of 2′-Fluoro-(substituted thiophenyl)deschloroepibatidine Analogues
  作者：Pauline W. Ondachi、Ana H. Castro、Benjamin Sherman、Charles W. Luetje、M. Imad Damaj、S. Wayne Mascarella、Hernán A. Navarro、F. I. Carroll

  DOI：10.1021/acschemneuro.6b00252

  日期：2017.1.18

  The synthesis, nAChR in vitro and in vivo pharmacological properties of 2′-fluoro-3′-(substituted thiophenyl)deschloroepibatidine analogues (5a–f, 6a–d, and 7a–c) are presented herein. All had subnanomolar affinity at α4β2*-nAChRs. Contrary to lead structure epibatidine, a potent nAChR agonist, all were potent α4β2- and α3β4-AChR antagonists in an in vitro functional assay. In vivo, the compounds were

  本文介绍了2'-氟-3'-（取代的硫代苯基）去氯表艾巴替丁类似物（5a – f，6a – d和7a – c）的合成，nAChR的体内和体外药理特性。它们都对α4β2* -nAChRs具有亚纳摩尔亲和力。在体外功能测定中，与有效的nAChR激动剂前导结构Epibatidine相反，它们都是有效的α4β2-和α3β4-AChR拮抗剂。在体内，该化合物也是具有各种程度激动剂活性的nAChR拮抗剂。化合物5e，5f，6a，6c，6d和7c在甩尾，热板，体温过低或自发活动测试中没有激动剂作用，而5a – d，7a和7b在甩尾和热板测试中没有激动剂活性，但与伐尼克兰一样激动剂在低温和自发活动测试中。化合物6b在所有四个体内试验中均具有激动剂活性。在甩尾试验中，所有化合物均为烟碱诱导的抗伤害感受的拮抗剂，而在热板试验中，除5c，5d，5f和6b以外的所有化合物均为烟碱诱导的抗伤害感受的拮抗剂。具有K的化合物7c在结合试验中，i