2-(2,5-二甲基-1,3-噻唑-4-基)乙酸甲酯 | 306937-37-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-(2,5-二甲基-1,3-噻唑-4-基)乙酸甲酯
• 中文别名: 2,5-二甲基噻唑-4-乙酸甲酯
• 英文名称: methyl 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetate
• CAS: 306937-37-1
• 化学式: C₈H₁₁NO₂S
• mdl: MFCD02677686
• 分子量: 185.247
• InChiKey: AUEJOXGQRQYLDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  72 °C
• 密度：
  1.176±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  67.4
• 氢给体数：
  0
• 氢受体数：
  4

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：
  2934100090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	Methyl 2-(2 5-dimethyl-1 3-thiazol-4-yl)acetate 97% Material Safety Data Sheet
Synonym:
CAS:	306937-37-1

Section 1 - Chemical Product MSDS Name:Methyl 2-(2 5-dimethyl-1 3-thiazol-4-yl)acetate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306937-37-1	Methyl 2-(2,5-dimethyl-1,3-thiazol-4-y	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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 306937-37-1: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 66 - 68 deg C @0.2mmHg
Freezing/Melting Point: Not available.
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: C8H11NO2S
Molecular Weight: 185

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases, 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# 306937-37-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetate - 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# 306937-37-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306937-37-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306937-37-1 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-(2,5-二甲基-1,3-噻唑-4-基)乙酸甲酯 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以83%的产率得到2-(2,5-dimethylthiazol-4-yl)acetohydrazide
  参考文献：
  名称：

  作为α-淀粉酶抑制剂的噻唑基碳酰肼衍生物及其分子对接研究

  摘要：

  在这项研究中，我们将介绍基于噻唑的碳酰肼，以寻找有效的抗糖尿病药物作为 α-淀粉酶抑制剂。已合成基于噻唑的碳酰肼衍生物 1-25，通过 1HNMR、13CNMR 和 EI-MS 对其进行表征，并评估其对 α-淀粉酶的抑制作用。除化合物 11 外，所有类似物均显示出 α-淀粉酶抑制活性，对标准阿卡波糖的 IC50 值为 1.709 ± 0.12 至 3.049 ± 0.25 μM（IC50 = 1.637 ± 0.153 μM）。与标准阿卡波糖相比，化合物 1、10、14 和 20 表现出出色的抑制潜力，IC50 值分别为 1.763 ± 0.03、1.747 ± 0.20、1.709 ± 0.12 和 1.948 ± 0.23 μM。已建立活性化合物的构效关系。为了了解化合物的结合相互作用，进行了分子对接研究。

  DOI：

  10.1155/2019/7502347

文献信息

• [EN] 1-HETEROCYCLYL-1,5-DIHYDRO-PYRAZOLO[3,4-D] PYRIMIDIN-4-ONE DERIVATIVES AND THEIR USE AS PDE9A MODULATORS<br/>[FR] DÉRIVÉS DE 1-HÉTÉROCYCLYL-1,5-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE ET LEURS UTILISATIONS À TITRE DE MODULATEURS DE PDE9A
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2009121919A1

  公开（公告）日：2009-10-08

  The invention relates to novel 1,6-disubstituted pyrazolopyrimidinones, Formula (I) with Hc is a mono-, bi- or tricyclic heterocyclyl group, the ring members of which are carbon atoms and at least 1, preferably 1, 2 or 3, heteroatom(s), which are selected from the group of nitrogen, oxygen and sulphur, which is in the form of -S(O)r - with r being 0, 1 or 2, and - said heterocyclyl group is or comprises 1 non-aromatic, saturated, or partly unsaturated monocyclic ring which comprises at least 1 heteroatom as ring member and - said heterocyclyl group is bound to the scaffold by said 1 non- aromatic, saturated, or partly unsaturated monocyclic ring which comprises at least 1 heteroatom as ring member. According to one aspect of the invention the new compounds are for the manufacture of medicaments, in particular medicaments for the treatment of conditions concerning deficits in perception, concentration, learning or memory. The new compounds are also for the manufacture of medicaments for the treatment of Alzheimer's disease.

  该发明涉及新型1,6-二取代吡唑吡嘧啶酮，化学式（I），其中Hc是一个单环、双环或三环杂环基团，其环成员为碳原子和至少1个，优选1个、2个或3个来自氮、氧和硫的杂原子，其以-S(O)r-的形式存在，其中r为0、1或2，所述杂环基团是或包括1个非芳香、饱和或部分不饱和的单环环，其中至少包含1个杂原子作为环成员，所述杂环基团通过所述至少包含1个杂原子作为环成员的非芳香、饱和或部分不饱和的单环环与支架相结合。根据该发明的一个方面，新化合物用于制造药物，特别是用于治疗感知、注意力、学习或记忆缺陷相关疾病的药物。新化合物还用于制造治疗阿尔茨海默病的药物。
• Substituted imidazo-[1,5-a][1,2,4]triazolo[1,5-d][1,4] benzodiazepine derivatives
  申请人：Buettelmann Bernd

  公开号：US20070082890A1

  公开（公告）日：2007-04-12

  The present invention is concerned with substituted imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine derivatives of the following formula wherein the definition of substituents is described in the claims. This class of compounds shows high affinity and selectivity for GABA A α5 receptor binding sites and might be useful as a cognitive enhancer or for the treatment of cognitive disorders like Alzheimer's disease.

  本发明涉及以下式的取代咪唑[1,5-a][1,2,4]三唑[1,5-d][1,4]苯二氮䓬啉衍生物，其中取代基的定义在权利要求中描述。这类化合物对GABA A α5受体结合位点表现出高亲和力和选择性，可能有助于作为认知增强剂或治疗认知障碍如阿尔茨海默病的药物。
• Thiazole Based Carbohydrazide Derivatives as <i>α</i>-Amylase Inhibitor and Their Molecular Docking Study
  作者：Muhammad Taha、Maryam Irshad、Syahrul Imran、Fazal Rahim、Manikandan Selvaraj、Noor Barak Almandil、Ashik Mosaddik、Sridevi Chigurupati、Faisal Nawaz、Nor Hadiani Ismail、Mohamed Ibrahim

  DOI：10.1155/2019/7502347

  日期：2019.2.4

  In this study we are going to present thiazole based carbohydrazide in search of potent antidiabetic agent as α-amylase inhibitors. Thiazole based carbohydrazide derivatives 1-25 have been synthesized, characterized by 1HNMR, 13CNMR, and EI-MS, and evaluated for α-amylase inhibition. Except compound 11 all analogs showed α-amylase inhibitory activity with IC50 values from 1.709 ± 0.12 to 3.049 ± 0

  在这项研究中，我们将介绍基于噻唑的碳酰肼，以寻找有效的抗糖尿病药物作为 α-淀粉酶抑制剂。已合成基于噻唑的碳酰肼衍生物 1-25，通过 1HNMR、13CNMR 和 EI-MS 对其进行表征，并评估其对 α-淀粉酶的抑制作用。除化合物 11 外，所有类似物均显示出 α-淀粉酶抑制活性，对标准阿卡波糖的 IC50 值为 1.709 ± 0.12 至 3.049 ± 0.25 μM（IC50 = 1.637 ± 0.153 μM）。与标准阿卡波糖相比，化合物 1、10、14 和 20 表现出出色的抑制潜力，IC50 值分别为 1.763 ± 0.03、1.747 ± 0.20、1.709 ± 0.12 和 1.948 ± 0.23 μM。已建立活性化合物的构效关系。为了了解化合物的结合相互作用，进行了分子对接研究。
• HETEROCYCLIC COMPOUND AND HETEROCYCLIC POLYMERS
  申请人：Tanaka Kenta

  公开号：US20090318651A1

  公开（公告）日：2009-12-24

  The present invention provides a heterocyclic compound of the following general formula (I): wherein X and Y are different from each other and represent a halogen atom selected from among a chlorine atom, bromine atom and iodine atom, or CF 3 SO 3 − , CH 3 SO 3 − , C 6 H 5 SO 3 − or CH 3 C 6 H 4 SO 3 − ; R 1 represents an optionally substituted monovalent aliphatic hydrocarbon group having two or more carbon atoms; one of A 1 and A 2 represents —S—, —O—, —Se— or Te—, while the other represents —N═, —P═ or —Si(R 2 )═, wherein R 2 represents a hydrogen atom, an optionally substituted monovalent hydrocarbon group, a halogen atom, an amino group or a carbonyl group; and one of two linkages each represented by a solid line and a dashed line is a single bond, while the other is a double bond.

  本发明提供了一种杂环化合物，其一般式如下（I）：其中X和Y不同于彼此，表示从氯原子、溴原子和碘原子中选择的卤素原子，或CF3SO3−、CH3SO3−、C6H5SO3−或CH3C6H4SO3−；R1表示一个可选择性取代的具有两个或更多碳原子的单价脂肪烃基；A1和A2中的一个表示—S—、—O—、—Se—或Te—，而另一个表示—N═、—P═或—Si(R2)═，其中R2表示氢原子、可选择性取代的单价烃基、卤素原子、氨基或羰基；两个由实线和虚线表示的链接中的一个是单键，而另一个是双键。
• 1-HETEROCYCLYL-1,5-DIHYDRO-PYRAZOLO[3,4-D] PYRIMIDIN-4-ONE DERIVATES AND THEIR USE AS PDE9A MODULATORS
  申请人：Giovannini Riccardo

  公开号：US20110184000A1

  公开（公告）日：2011-07-28

  The invention relates to novel 1,6-disubstituted pyrazolopyrimidinones, Formula (I) with is a mono-, bi- or tri-cyclic heterocyclyl group, the ring members of which are carbon atoms and at least 1, preferably 1, 2 or 3, heteroatom(s), which are selected from the group of nitrogen, oxygen and sulphur, which is in the form of —S(O) r — with r being 0, 1 or 2, and—said heterocyclyl group is or comprises 1 non-aromatic, saturated, or partly unsaturated monocyclic ring which comprises at least 1 heteroatom as ring member and—said heterocyclyl group is bound to the scaffold by said 1 non-aromatic, saturated, or partly unsaturated monocyclic ring which comprises at least 1 heteroatom as ring member. According to one aspect of the invention the new compounds are for the manufacture of medicaments, in particular medicaments for the treatment of conditions concerning deficits in perception, concentration, learning or memory. The new compounds are also for the manufacture of medicaments for the treatment of Alzheimer's disease.

  本发明涉及一种新型的1,6-二取代吡唑嘧啶酮（Formula (I)），其中为单、双或三环杂环基，其环成员为碳原子，至少1个，优选1、2或3个杂原子，所述杂原子选自氮、氧和硫的群体，并以—S(O)r—的形式出现，其中r为0、1或2，所述杂环基是或包含1个非芳香、饱和或部分不饱和的单环环，其中至少包含1个杂原子作为环成员，并且所述杂环基通过所述1个非芳香、饱和或部分不饱和的单环环，其中至少包含1个杂原子作为环成员，与支架结合。根据本发明的一方面，新化合物用于制造药物，特别是用于治疗感知、注意力、学习或记忆缺陷的药物。新化合物也用于制造治疗阿尔茨海默病的药物。