2-(7-氯-4-喹啉基)磺酰乙酸 | 5429-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 2-(7-氯-4-喹啉基)磺酰乙酸
• 中文别名: 2-[(7-氯-4-喹啉)磺酰基]乙酸
• 英文名称: 2-(7-chloroquinolin-4-ylthio)acetic acid
• 英文别名: (7-chloro-[4]quinolylmercapto)-acetic acid；(7-Chlor-[4]chinolylmercapto)-essigsaeure；2-[(7-Chloro-4-quinolinyl)sulfanyl]acetic acid；2-(7-chloroquinolin-4-yl)sulfanylacetic acid
• CAS: 5429-07-2
• 化学式: C₁₁H₈ClNO₂S
• mdl: MFCD01569501
• 分子量: 253.709
• InChiKey: YFWVKWISZZSPFR-UHFFFAOYSA-N

物化性质

• 熔点：
  223 °C
• 沸点：
  465.1±35.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)
• 溶解度：
  >38.1 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  75.5
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933499090

SDS

Name:	2-[(7-Chloro-4-quinolinyl)sulfanyl]acetic acid 95+% Material Safety Data Sheet
Synonym:
CAS:	5429-07-2

Section 1 - Chemical Product MSDS Name:2-[(7-Chloro-4-quinolinyl)sulfanyl]acetic acid 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5429-07-2	2-[(7-Chloro-4-quinolinyl)sulfanyl]ace	95+%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 5429-07-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 223 - 225 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H8ClNO2S
Molecular Weight: 253.71

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 5429-07-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(7-Chloro-4-quinolinyl)sulfanyl]acetic acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 5429-07-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5429-07-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5429-07-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-(7-氯-4-喹啉基)磺酰乙酸 在 五氯化磷 、 苯 作用下， 生成 methyl 2-(7-chloroquinolin-4-ylthio)acetate
  参考文献：
  名称：

  Surrey, Journal of the American Chemical Society, 702190,2192

  摘要：

  DOI：
• 作为产物：
  描述：

  4,7-二氯喹啉 在 三乙胺 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 25.0h， 生成 2-(7-氯-4-喹啉基)磺酰乙酸
  参考文献：
  名称：

  (S)-甲基-(7-氯喹啉-4-基硫基)乙酰氨基醛衍生物的合成及抗疟活性

  摘要：

  五种新的 (S)-甲基-(7-氯喹啉-4-基硫基)乙酰氨基醛衍生物的合成是在不同 L-氨基酸甲酯和 2-(7-氯喹啉-) 之间的 Steglich 酯化反应的改进版本下进行的。 4-基硫基）乙酸。其中两种化合物显示出对 β-血红素形成的显着抑制 (>50%)。这两种活性结构在感染了伯氏疟原虫 ANKA（一种氯喹敏感菌株）的小鼠中作为潜在的抗疟药在体内进行了测试。化合物 6b 和 6e 表现出与氯喹相当的抗疟活性。

  DOI：

  10.1177/1747519819890559

文献信息

• Basic Esters and Amides of 4-Quinolylmercaptoacetic Acid Derivatives
  作者：Alexander R. Surrey

  DOI：10.1021/ja01186a059

  日期：1948.6
• Surrey, Journal of the American Chemical Society, 70<l948>2190,2193
  作者：Surrey

  DOI：——

  日期：——
• Surrey, Journal of the American Chemical Society, 70<l948>2190,2192
  作者：Surrey

  DOI：——

  日期：——
• Synthesis and antimalarial activity of (<i>S</i>)-methyl-(7-chloroquinolin-4-ylthio)acetamidoalquilate derivatives
  作者：Custodiana Colmenarez、María Acosta、Miguel Rodríguez、Jaime Charris

  DOI：10.1177/1747519819890559

  日期：2020.3

  The synthesis of five new (S)-methyl-(7-chloroquinolin-4-ylthio)acetamidoalquilate derivatives is carried out under a modified version of the Steglich esterification reaction between different l-amino acid methyl esters and 2-(7-chloroquinolin-4-ylthio)acetic acid. Two of the compounds showed significant inhibition (>50%) of β-hematin formation. The two active structures were tested in vivo as potential

  五种新的 (S)-甲基-(7-氯喹啉-4-基硫基)乙酰氨基醛衍生物的合成是在不同 L-氨基酸甲酯和 2-(7-氯喹啉-) 之间的 Steglich 酯化反应的改进版本下进行的。 4-基硫基）乙酸。其中两种化合物显示出对 β-血红素形成的显着抑制 (>50%)。这两种活性结构在感染了伯氏疟原虫 ANKA（一种氯喹敏感菌株）的小鼠中作为潜在的抗疟药在体内进行了测试。化合物 6b 和 6e 表现出与氯喹相当的抗疟活性。