3-氨基-5-叔丁基噻吩-2-甲酰胺 | 175137-04-9

• 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: 3-氨基-5-叔丁基噻吩-2-甲酰胺
• 英文名称: 3-amino-5-(tert-butyl)thiophene-2-carboxamide
• 英文别名: 3-amino-5-tert-butylthiophene-2-carboxamide；5-tert-butyl-3-aminothiophene-2-carboxamide
• CAS: 175137-04-9
• 化学式: C₉H₁₄N₂OS
• mdl: MFCD00068165
• 分子量: 198.289
• InChiKey: MKHZJBZWKNDDCN-UHFFFAOYSA-N

物化性质

• 熔点：
  146 °C
• 沸点：
  329.8±42.0 °C(Predicted)
• 密度：
  1.190±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  97.4
• 氢给体数：
  2
• 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:	3-Amino-5-(tert-butyl)thiophene-2-carboxamide 97% Material Safety Data Sheet
Synonym:
CAS:	175137-04-9

Section 1 - Chemical Product MSDS Name:3-Amino-5-(tert-butyl)thiophene-2-carboxamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175137-04-9	3-Amino-5-(tert-butyl)thiophene-2-carb	97%	unlisted

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

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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.

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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. 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.

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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# 175137-04-9: 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: beige
Odor: perceptible odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 146 - 148 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: C9H14N2OS
Molecular Weight: 198

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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, acid chlorides.
Hazardous Decomposition Products:
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# 175137-04-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Amino-5-(tert-butyl)thiophene-2-carboxamide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 175137-04-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175137-04-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175137-04-9 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：

  3-氨基-5-叔丁基噻吩-2-甲酰胺 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 20.0h， 生成 6-tert-butyl-2-morpholin-4-yl-3H-thieno[3,2-d]pyrimidin-4-one
  参考文献：
  名称：

  一步合成2-氯代嘧啶-4-醇衍生物：硫光气的异常反应

  摘要：

  描述了一种使用硫光气从2-氨基酰胺合成2-氯喹唑啉-4-醇和类似自行车的新型，高产一步法。反应范围包括氨基硫代酰胺，氨基酸和稠合的杂环衍生物，分别提供喹唑啉，恶嗪酮和取代的稠合嘧啶自行车。根据用取代的类似物观察到的结果，认为这种转变的机理是通过异硫氰酸酯中间体发生的，然后是硫光气在硫醇中间体上的意外的化学选择性反应。

  DOI：

  10.1021/acs.orglett.5b02375
• 作为产物：
  描述：

  3-chloro-4,4-dimethylpent-2-enenitrile 在 sodium sulfide 、 sodium hydroxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 3-氨基-5-叔丁基噻吩-2-甲酰胺
  参考文献：
  名称：

  [EN] SUBSTITUTED 4-(ARYLAMINO) SELENOPHENOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF
  [FR] COMPOSÉS 4-(ARYLAMINO) SÉLÉNOPHÉNOPYRIMIDINE SUBSTITUÉS ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  公开号：

  WO2012077135A3

文献信息

• [EN] THIENOPYRIDINE AND THIENOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS THIÉNOPYRIDINES ET THIÉNOPYRIMIDINES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：AMBIT BIOSCIENCES CORP

  公开号：WO2012030894A1

  公开（公告）日：2012-03-08

  Provided herein are thienopyridine and thienopyrimidine compounds of formula (I) for treatment of JAK kinase mediated diseases, including JAK2 kinase-, JAK3 kinase- or TYK2 kinase-mediated diseases. Also provided are pharmaceutical compositions comprising the compounds and methods of using the compounds and compositions.

  本文提供了用于治疗JAK激酶介导疾病的噻吩并噻嘧啶化合物的化学式（I），包括JAK2激酶、JAK3激酶或TYK2激酶介导的疾病。还提供了包含这些化合物的药物组合物以及使用这些化合物和组合物的方法。
• NOVEL 2-HETARYLTHIAZOLE-4-CARBOXAMIDE DERIVATIVES, THEIR PREPARATION AND USE AS PHARMACEUTICALS
  申请人：Bothe Ulrich

  公开号：US20090203715A1

  公开（公告）日：2009-08-13

  The present invention relates to 2-hetarylthiazole-4-carboxamide derivatives of the formula (I), the use thereof as medicament for the treatment of various disorders, and processes for the preparation thereof

  本发明涉及式(I)的2-杂环基噻唑-4-甲酰胺衍生物，其用作治疗各种疾病的药物，以及其制备方法。
• New derivative of 2-(2,4-dihydroxyphenyl)thieno-1,3-thiazin-4-one (BChTT) elicits antiproliferative effect via p38-mediated cell cycle arrest in cancer cells
  作者：Małgorzata Juszczak、Katarzyna Walczak、Joanna Matysiak、Marta K. Lemieszek、Ewa Langner、Monika M. Karpińska、Piotr Pożarowski、Andrzej Niewiadomy、Wojciech Rzeski

  DOI：10.1016/j.bmc.2016.02.009

  日期：2016.3

  group of new compounds with potential anticancer activity. This type of derivatives was poorly investigated in the area of synthesis and biological activities. In the present study the antiproliferative action of the most active derivative BChTT was described. The aim of biological evaluation was to investigate the ability of the compound to inhibit cancer cell proliferation and identify mechanism involved

  2-（2,4-二羟基苯基）thieno-1,3-thiazin-4-ones是一组具有潜在抗癌活性的新化合物。这种类型的衍生物在合成和生物活性领域研究不足。在本研究中，描述了活性最高的衍生物BChTT的抗增殖作用。生物学评估的目的是研究该化合物抑制癌细胞增殖的能力，并确定其在分子水平上起作用的机制。BChTT以浓度依赖的方式抑制肺癌A549，结肠癌HT-29和神经胶质瘤C6细胞的增殖。在抗增殖浓度下，它对正常细胞（包括皮肤成纤维细胞，肝细胞和少突胶质细胞）无毒。通讯录降低了处理过的癌细胞中的DNA合成，并诱导了G0 / G1期的细胞周期停滞。此外，估计了该化合物激活p38激酶和降低细胞周期蛋白D1表达的能力。通过分析具有p38沉默基因的细胞中的BChTT活性，证实了p38激酶参与化合物的抗增殖作用。获得的结果可能表明受试衍生物具有通过诱导p38介导的细胞周期蛋白D1下调来抑制癌细胞增殖的能力。
• SUBSTITUTED 4-(ARYLAMINO) SELENOPHENOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：KASINA LAILA INNOVA PHARMACEUTICALS PRIVATE LIMITED

  公开号：US20130287767A1

  公开（公告）日：2013-10-31

  The invention discloses 4-(arylamino)selenophenopyrimidine derivatives of formula (I), hydrates, solvates, isomers, or pharmaceutically acceptable salts thereof; process for their preparation and methods of treating or inhibiting or controlling a cell proliferative disorders, particularly cancer using said compounds. Pharmaceutical compositions comprising 4-(arylamino)selenophenopyrimidine derivatives of formula (I) are useful for the treatment, inhibition, or control of cancer.

  本发明公开了式(I)的4-(芳基氨基)硒苯并嘧啶衍生物、水合物、溶剂化物、异构体或其药学上可接受的盐的制备方法，并使用所述化合物治疗、抑制或控制细胞增殖性疾病，尤其是癌症的方法。包括式(I)的4-(芳基氨基)硒苯并嘧啶衍生物的制药组合物可用于治疗、抑制或控制癌症。
• THIENOPYRIDINE AND THIENOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Hadd Michael J.

  公开号：US20130317045A1

  公开（公告）日：2013-11-28

  Provided herein are thienopyridine and thienopyrimidine compounds of formula (I) for treatment of JAK kinase mediated diseases, including JAK2 kinase-, JAK3 kinase- or TYK2 kinase-mediated diseases. Also provided are pharmaceutical compositions comprising the compounds and methods of using the compounds and compositions.

  本发明提供了一种公式（I）的噻吩并嘧啶化合物，用于治疗JAK激酶介导的疾病，包括JAK2激酶、JAK3激酶或TYK2激酶介导的疾病。还提供了包含这些化合物的药物组合物以及使用这些化合物和组合物的方法。