2,5-二甲基-1-(2-三甲乙基)1H-吡啶-3-碳酸酯 | 306936-14-1

• 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 - 吡咯
• 中文名称: 2,5-二甲基-1-(2-三甲乙基)1H-吡啶-3-碳酸酯
• 中文别名: 2,5-二甲基-1-(2-噻吩甲基)吡啶-3-羧酸
• 英文名称: 2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid
• 英文别名: 2,5-Dimethyl-1-(2-thienylmethyl)pyrrole-3-carboxylic acid；2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
• CAS: 306936-14-1
• 化学式: C₁₂H₁₃NO₂S
• mdl: MFCD01567217
• 分子量: 235.307
• InChiKey: MYRBXKXOHIDTFU-UHFFFAOYSA-N

物化性质

• 熔点：
  184 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  70.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	2 5-Dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	306936-14-1

Section 1 - Chemical Product MSDS Name:2 5-Dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306936-14-1	2,5-Dimethyl-1-(2-thienylmethyl)-1H-py	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

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

---

Section 4 - FIRST AID MEASURES
Eyes: 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.
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.
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.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 306936-14-1: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Not available.
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 182 - 184 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: C12H13NO2S
Molecular Weight: 235

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents, halogenated agents, halogens.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306936-14-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,5-Dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-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
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 306936-14-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306936-14-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306936-14-1 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：

  2,5-二甲基-1-(2-三甲乙基)1H-吡啶-3-碳酸酯 在 盐酸 、 草酰氯 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 作用下， 以 乙醇 、 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 2.0h， 生成 N-cyclopropyl-2,5-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-(2-thienylmethyl)-1H-pyrrole-3-carboxamide
  参考文献：
  名称：

  BICYCLIC HETEROCYCLIC COMPOUND

  摘要：

  提供一种化合物，作为药物组合物的有效成分，用于治疗与11β-羟基类固醇脱氢酶1相关的疾病，如痴呆症、精神分裂症、抑郁症、疼痛（尤其是神经病性疼痛或纤维肌痛）、糖尿病（尤其是2型糖尿病）、胰岛素抵抗等。解决方法是发现一种带有酰胺基（如（杂）芳酰胺基等）或其药用可接受盐的取代的双环杂环化合物（当环己烷环与仅有氮原子作为杂原子的5-至6-成员单环杂环融合时形成双环杂环化合物），发现其对11β-HSD1具有出色的选择性抑制作用。因此，本发明的双环杂环化合物可用于治疗痴呆症、精神分裂症、抑郁症、疼痛（尤其是神经病性疼痛或纤维肌痛）、糖尿病（尤其是2型糖尿病）、胰岛素抵抗等。

  公开号：

  US20140249151A1

文献信息

• BENZYLAMINE DERIVATIVES
  申请人：KALVISTA PHARMACEUTICALS LIMITED

  公开号：US20160039752A1

  公开（公告）日：2016-02-11

  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 R3, R5 to R9, A, P, V, W, X, Y and Z are as defined herein.

  本发明提供了式(I)的化合物：包括这些化合物的组合物；使用这些化合物进行治疗（例如在涉及血浆卡利肌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R3，R5至R9，A，P，V，W，X，Y和Z的定义如本文所述。
• Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema
  作者：Rebecca L. Davie、Hannah J. Edwards、D. Michael Evans、Simon T. Hodgson、Michael J. Stocks、Alun J. Smith、Louise J. Rushbrooke、Stephen J. Pethen、Michael B. Roe、David E. Clark、Paul A. McEwan、Sally L. Hampton

  DOI：10.1021/acs.jmedchem.2c00921

  日期：2022.10.27

  Hereditary angioedema (HAE) is a rare genetic disorder in which patients experience sudden onset of swelling in various locations of the body. HAE is associated with uncontrolled plasma kallikrein (PKa) enzyme activity and generation of the potent inflammatory mediator, bradykinin, resulting in episodic attacks of angioedema. Herein, we disclose the discovery and optimization of novel small molecule

  遗传性血管性水肿 (HAE) 是一种罕见的遗传性疾病，患者身体各个部位突然出现肿胀。HAE 与不受控制的血浆激肽释放酶 (PKa) 酶活性和强效炎症介质缓激肽的产生有关，从而导致血管性水肿的阵发性发作。在此，我们公开了新型小分子 PKa 抑制剂的发现和优化。从含有高碱性 P1 基团的分子开始，这些基团通常与丝氨酸蛋白酶 S1 口袋中的天冬氨酸残基 (Asp189) 结合，我们发现了可能具有更大口服药物样特性潜力的新型 P1 结合基团。P4 和中央核心的优化以及 3-氟-4-甲氧基吡啶 P1 特别有利的特性导致了 sebetralstat 的开发，这是一种有效的、选择性的、口服生物可利用的 PKa 抑制剂，处于第 3 阶段，用于按需治疗 HAE 发作。
• Benzylamine Derivatives
  申请人：KALVISTA PHARMACEUTICALS LIMITED

  公开号：US20170253561A1

  公开（公告）日：2017-09-07

  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 R3, R5 to R9, A, P, V, W, X, Y and Z are as defined herein.
• US9266840B2
  申请人：——

  公开号：US9266840B2

  公开（公告）日：2016-02-23
• US9670157B2
  申请人：——

  公开号：US9670157B2

  公开（公告）日：2017-06-06