3-(1H-1,2,4-噻唑-1-基)丙酸 | 76686-84-5

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-(1H-1,2,4-噻唑-1-基)丙酸
• 中文别名: 3-(1H-1,2,4-三唑-1-基)丙酸
• 英文名称: 3-(1H-1,2,4-triazol-1-yl)propanoic acid
• 英文别名: 3-(1,2,4-triazol-1-yl)propanoic acid
• CAS: 76686-84-5
• 化学式: C₅H₇N₃O₂
• mdl: MFCD02932735
• 分子量: 141.129
• InChiKey: KIJGYTNIFKJHJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  68
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi,C
• 海关编码：
  2933990090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Name:	3-[1H-(1 2 4-Triazolyl)]-Propanoic Acid Material Safety Data Sheet
Synonym:	None known
CAS:	76686-84-5

Section 1 - Chemical Product MSDS Name:3-[1H-(1 2 4-Triazolyl)]-Propanoic Acid Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
76686-84-5	3-[1H-(1,2,4-Triazoyl)]-Propanoic Acid	ca 199	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. 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.
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:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 76686-84-5: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant a respirator's use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 175-177C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C5H7N3O2
Molecular Weight: 141.0679

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 76686-84-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-[1H-(1,2,4-Triazoyl)]-Propanoic Acid - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.

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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 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 76686-84-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 76686-84-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 76686-84-5 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-(1H-1,2,4-噻唑-1-基)丙酸 在 氯化亚砜 、 dimethyl sulfide borane 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 N²-(3-(1H-1,2,4-triazol-1-yl)propyl)-N⁴-phenylbiphenyl-2,4-diamine
  参考文献：
  名称：

  WO2021/133689

  摘要：

  公开号：
• 作为产物：
  描述：

  ethyl 3-(1H-1,2,4-triazol-1-yl)propanoate 在 水 、 lithium hydroxide 作用下， 以 甲醇 为溶剂， 反应 6.0h， 生成 3-(1H-1,2,4-噻唑-1-基)丙酸
  参考文献：
  名称：

  WO2021/133689

  摘要：

  公开号：

文献信息

• Pyridinylimidazoles as GSK3β Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks
  作者：Fabian Heider、Tatu Pantsar、Mark Kudolo、Francesco Ansideri、Angela De Simone、Letizia Pruccoli、Taiane Schneider、Marcia Inês Goettert、Andrea Tarozzi、Vincenza Andrisano、Stefan A. Laufer、Pierre Koch

  DOI：10.1021/acsmedchemlett.9b00177

  日期：2019.10.10

  GSK3β/p38α mitogen-activated protein kinase inhibitors and identified N-(4-(4-(4-fluorophenyl)-2-methyl-1H-imidazol-5-yl)pyridin-2-yl)cyclopropanecarboxamide (1) as a potent dual inhibitor of both target kinases. In this study, we aimed to design selective GSK3β inhibitors based on our pyridinylimidazole scaffold. Our efforts resulted in several novel and potent GSK3β inhibitors with IC50 values in the

  糖原合酶激酶3β（GSK3β）参与许多病理状况，代表了有吸引力的药物靶标。我们先前曾报道过两种GSK3β/p38α丝裂原活化蛋白激酶抑制剂，并鉴定出N-（4-（4-（4-氟苯基）-2-甲基-1 H-咪唑-5-基）吡啶-2-基）环丙烷甲酰胺（1）作为两种靶激酶的有效双重抑制剂。在这项研究中，我们旨在基于我们的吡啶基咪唑骨架设计选择性GSK3β抑制剂。我们的努力导致了几种新颖且有效的GSK3β抑制剂，其IC 50值在低纳摩尔范围内。5-（2-（环丙烷甲酰胺基）吡啶-4-基）-4-环丙基-1 H-咪唑-2-羧酰胺（6g）在神经元SH-SY5Y细胞中表现出非常好的激酶选择性以及代谢稳定性，并抑制了GSK3β活性。有趣的是，我们观察到了2-甲基咪唑的互变异构状态对于化合物活性的重要性。最后，我们揭示了咪唑-2-羧酰胺如何克服这种关键的互变异构效应，无论它们的互变异构状态如何，咪唑-2-羧酰胺都能通过增强的水网络相互作用来稳定结合。
• 6-hydroxy-lower alkylpenem compounds, pharmaceutical preparations that
  申请人：Ciba-Geigy Corporation

  公开号：US04794109A1

  公开（公告）日：1988-12-27

  2-Heterocyclyl-lower alkyl-6-hydroxy-lower alkyl-2-penem compounds of the formula ##STR1## in which R.sub.1 represents lower alkyl substituted by hydroxy or protected hydroxy, R.sub.2 represents carboxy or functionally modified carboxy, R.sub.3 represents an unsaturated monocyclic azaheterocyclyl radical bonded via a tertiary ring nitrogen atom to the radical -A- and A represents a lower alkylene radical, optical isomers of compounds of the formula (I), mixtures of these optical isomers and salts of such compounds of the formula (I) that contain a salt-forming group have antibiotic properties. The novel compounds can be used, for example, in the form of antibiotically active preparations for the treatment of infectious diseases. The novel compounds can be manufactured in a manner known per se.

  2-杂环基-低碳烯基-6-羟基-低碳烯基-2-氧杂环己烯化合物，其分子式为##STR1##，其中R.sub.1表示被羟基或受保护的羟基取代的低碳烯基，R.sub.2表示羧基或功能改性的羧基，R.sub.3表示通过三级环氮原子与-A-基团连接的不饱和单环氮杂环基团，A代表低碳亚烷基，光学异构体化合物分子式(I)，这些光学异构体的混合物，以及含有成盐基团的上述分子式(I)化合物的盐具有抗生素性质。例如，这些新化合物可以用于制备具有抗菌活性的药物，用于治疗感染性疾病。这些新化合物可以用已知的方法制造。
• Amino substituted dibenzothiophene derivatives for the treatment of disorders mediated by np y5 receptor
  申请人：——

  公开号：US20030225097A1

  公开（公告）日：2003-12-04

  Compounds of formula (I): 1 wherein: X is a group of formula (A) or (B): 2 and R 1 , R 2 , R 3 , R 4 , n, x, y and z are as defined within are described. Processes for their preparation and their use in the treatment of disorders mediated by the neuropeptide Y5 receptor in a warm-blooded animal, such as a human being are also described.

  式(I)的化合物： 其中： X是式(A)或(B)的基团： 而R1、R2、R3、R4、n、x、y和z的定义如所述。 还描述了它们的制备过程以及它们在治疗由神经肽Y5受体介导的疾病中的用途，如在温血动物，如人类中的用途。
• Photosensitized Intermolecular Carboimination of Alkenes through the Persistent Radical Effect
  作者：Tuhin Patra、Peter Bellotti、Felix Strieth‐Kalthoff、Frank Glorius

  DOI：10.1002/anie.201912907

  日期：2020.2.17

  two-component vicinal carboimination of alkenes has been accomplished by energy transfer catalysis. Oxime esters of alkyl carboxylic acids were used as bifunctional reagents to generate both alkyl and iminyl radicals. Subsequently, addition of the alkyl radical to an alkene generates a transient radical for selective radical-radical cross-coupling with the persistent iminyl radical. Furthermore, this process

  通过能量转移催化已经完成了烯烃的分子间，两组分邻位碳酰化。烷基羧酸的肟酯用作双功能试剂，可同时生成烷基和亚氨基。随后，将烷基基团加成至烯烃中产生用于与持久性亚胺基基团进行选择性基团-自由基交叉偶联的瞬态基团。此外，该方法可通过简单的水解直接获得脂族伯胺和α-氨基酸。
• Total synthesis of plagiochin G and derivatives as potential cancer chemopreventive agents
  作者：Rui-Juan Li、Yu Zhao、Harukuni Tokuda、Xiao-Ming Yang、Yue-Hu Wang、Qian Shi、Susan L. Morris-Natschke、Hong-Xiang Lou、Kuo-Hsiung Lee

  DOI：10.1016/j.tetlet.2014.10.038

  日期：2014.11

  A new and efficient total synthesis has been developed to obtain plagiochin G (22), a macrocyclic bisbibenzyl, and four derivatives. The key 16-membered ring containing biphenyl ether and biaryl units was closed via an intramolecular SNAr reaction. All synthesized macrocyclic bisbibenzyls inhibited Epstein–Barr virus early antigen (EBV-EA) activation induced by the tumor promoter 12-O-tetradecanoylphorbol-13-acetate

  已开发出一种新的有效的全合成方法以获得斜角烷基素G（22），大环双联苄基和四种衍生物。含有联苯醚和联芳基单元的关键的16元环是通过分子内的S N Ar反应封闭的。所有合成的大环双联二苄基均抑制了Raji细胞中肿瘤启动子12 - O-十四烷酰phorbol -13-乙酸盐（TPA）诱导的爱泼斯坦-巴尔病毒早期抗原（EBV-EA）活化，因此是潜在的癌症化学预防剂。