3-(乙酰氨基)噻吩-2-羧酸 | 50901-18-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-(乙酰氨基)噻吩-2-羧酸
• 中文别名: 3-乙酰氨基噻吩-2-甲酸；3-(乙酰氨基）噻吩-2-羧酸
• 英文名称: 3-acetamidothiophene-2-carboxylic acid
• 英文别名: 3-(Acetylamino)thiophene-2-carboxylic acid
• CAS: 50901-18-3
• 化学式: C₇H₇NO₃S
• mdl: MFCD00101396
• 分子量: 185.203
• InChiKey: LLKLTQJOEPWBOE-UHFFFAOYSA-N

物化性质

• 熔点：
  200 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  94.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S37/39

SDS

Name:	3-(Acetylamino)thiophene-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:	None Known
CAS:	50901-18-3

Section 1 - Chemical Product MSDS Name:3-(Acetylamino)thiophene-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
50901-18-3	3-(Acetylamino)thiophene-2-carboxylic	97%	unlisted

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

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
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:
No information found.

---

Section 4 - FIRST AID MEASURES
Eyes: 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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.

---

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 50901-18-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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.

---

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: 216 - 218 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: C7H7NO3S
Molecular Weight: 185.2

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 50901-18-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Acetylamino)thiophene-2-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

---

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 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 50901-18-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 50901-18-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 50901-18-3 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(乙酰氨基)噻吩-2-羧酸 以 二苯醚 为溶剂， 反应 0.33h， 生成 N-(3-噻吩基)乙酰胺
  参考文献：
  名称：

  Huddleston, Patrick R.; Barker, John M.; Adamczewska, Yolante Z., Journal of Chemical Research, Miniprint, 1993, # 2, p. 548 - 575

  摘要：

  DOI：
• 作为产物：
  描述：

  3-(乙酰基氨基)-2-噻吩羧酸甲酯 在 甲醇 、 sodium hydroxide 作用下， 反应 16.0h， 以88%的产率得到3-(乙酰氨基)噻吩-2-羧酸
  参考文献：
  名称：

  WO2019191451A5

  摘要：

  公开号：

  WO2019191451A5

文献信息

• [EN] BENZYLAMINE DERIVATIVES AS INHIBITORS OF PLASMA KALLIKREIN<br/>[FR] DÉRIVÉS DE BENZYLAMINE EN TANT QU'INHIBITEURS DE KALLIKRÉINE DU PLASMA
  申请人：KALVISTA PHARMACEUTICALS LTD

  公开号：WO2013005045A1

  公开（公告）日：2013-01-10

  The present invention provides compounds of formula (I): compositions comprising such compounds; the use of such compounds in therapy (for example in the treatment or prevention of a disease or condition in which plasma kallikrein activity is implicated); and methods of treating patients with such compounds; wherein R1 to R9 are as defined herein.

  本发明提供了如下式（I）的化合物：包含这些化合物的组合物；在治疗中使用这些化合物（例如在涉及血浆激肽酶活性的疾病或症状的治疗或预防中）；以及使用这些化合物治疗患者的方法；其中R1至R9如本文中所定义。
• 2,3 Disubstituted- (5,6)-heteroarylfused-pyrimidine-4-ones
  申请人：Pfizer Inc.

  公开号：US05962457A1

  公开（公告）日：1999-10-05

  The present invention relates to novel compounds of the formula I, described above, and their pharmaceutically acceptable salts, and pharmaceutical compositions and methods of treating neurodegenerative and CNS-trauma related conditions.

  本发明涉及上述公式I的新化合物及其药用盐，以及治疗神经退行性和中枢神经系统创伤相关疾病的药物组合物和方法。
• Atropisomers of 2,3-disubstituted-(5.6)-heteroaryl fused-pyrimidin-4-ones
  申请人：Pfizer Inc

  公开号：US06323208B1

  公开（公告）日：2001-11-27

  The present invention relates to novel atropisomers of 2,3-disubstituted-(5,6)-heteroarylfused-pyrimidin-4-ones, pharmaceutical compositions containing such compounds the use of such compounds to treat neurodegenerative, psychotropic, and drug and alcohol induced central and peripheral nervous system disorders.

  本发明涉及新型的2,3-二取代-(5,6)-杂环融合嘧啶-4-酮的异构体，含有这类化合物的药物组合物，以及利用这类化合物治疗神经退行性、精神药物、以及药物和酒精引起的中枢和外周神经系统疾病的用途。
• THIENOPYRIMIDIONES FOR TREATMENT OF INFLAMMATORY DISORDERS AND CANCERS
  申请人：White Stephen L.

  公开号：US20100216820A1

  公开（公告）日：2010-08-26

  The current invention provides compounds of formula (1): wherein: one of Q 1 , Q 2 and Q 3 is S, and the other of two of Q 1 , Q 2 and Q 3 are —CR 1 —, which are inhibitors of PI3K-delta. These compounds are useful for treatment of conditions mediated by PI3K-delta, such as hematopoietic cancers, immune disorders, and bone resorption disorders. The invention further provides pharmaceutical compositions comprising a compound of formula (1) and methods of using these compounds and compositions to treat conditions mediated by PI3K-delta.

  当前的发明提供了式（1）的化合物：其中：Q1、Q2和Q3中的一个是S，而Q1、Q2和Q3中的另外两个是—CR1—，这些化合物是PI3K-delta的抑制剂。这些化合物对于治疗由PI3K-delta介导的疾病，如造血系统癌症、免疫系统疾病和骨吸收障碍等，是有用的。该发明还提供了包含式（1）化合物的制药组合物以及使用这些化合物和组合物治疗由PI3K-delta介导的疾病的方法。
• BENZYLAMINE DERIVATIVES AS INHIBITORS OF PLASMA KALLIKREIN
  申请人：Evans David Michael

  公开号：US20140213611A1

  公开（公告）日：2014-07-31

  The present invention provides compounds of formula (I): compositions comprising such compounds; the use of such compounds in therapy (for example in the treatment or prevention of a disease or condition in which plasma kallikrein activity is implicated); and methods of treating patients with such compounds; wherein R 1 to R 9 are as defined herein.

  本发明提供公式（I）的化合物：包括这些化合物的组合物；在治疗中使用这些化合物（例如，在涉及血浆激肽酶活性的疾病或病症的治疗或预防中）；以及使用这些化合物治疗患者的方法；其中R1至R9如本文所定义。