4-氧代-4-(4-丙苯基)丁酸 - CAS号 57821-78-0

物化性质

熔点：

117 °C
沸点：

408.3±38.0 °C(Predicted)
密度：

1.112±0.06 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

2.9
重原子数：

16
可旋转键数：

6
环数：

1.0
sp3杂化的碳原子比例：

0.384
拓扑面积：

54.4
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,S37/39
危险类别码：

R36/37/38
海关编码：

2918300090

SDS

SDS：79683b43a86fac390499c3576f88bce9

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Name:	4-Oxo-4-(4-propylphenyl)butanoic acid 97% Material Safety Data Sheet
Synonym:	3-(4-n-Propylbenzoyl)propionic aci
CAS:	57821-78-0

Section 1 - Chemical Product MSDS Name:4-Oxo-4-(4-propylphenyl)butanoic acid 97% Material Safety Data Sheet
Synonym:3-(4-n-Propylbenzoyl)propionic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
57821-78-0	4-Oxo-4-(4-propylphenyl)butanoic acid	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.
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:
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. 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.
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:
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# 57821-78-0: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 117 - 119 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: C13H16O3
Molecular Weight: 220

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 57821-78-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Oxo-4-(4-propylphenyl)butanoic 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 57821-78-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57821-78-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57821-78-0 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

下游产品

中文名称	英文名称	CAS号	化学式	分子量
4-丙基苯丁酸	4-(4-n-propylphenyl)butanoic acid	25711-53-9	C₁₃H₁₈O₂	206.285
——	4-(4-Propylphenyl)butan-1-ol	183129-82-0	C₁₃H₂₀O	192.301
——	4-(4-Propylphenyl)butanal	183129-86-4	C₁₃H₁₈O	190.285

反应信息

作为反应物：

描述：

4-氧代-4-(4-丙苯基)丁酸在氢氧化钾、一水合肼作用下，以乙二醇为溶剂，生成 4-丙基苯丁酸

参考文献：

名称：

Structural optimization of 4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f]-[1,2,4]triazolo[4,3-a][1,4]diazepines as antagonists for platelet activating factor: pharmacological contribution of substituents at the 2- and 6-positions of a condensed ring system

摘要：

A series of 4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine derivatives bearing substituents at the 2- and 6-positions were synthesized, and evaluated in vitro for their inhibitory activity on rabbit platelet aggregation induced by platelet activating factor (PAF) and in vivo for their preventing effect on PAF-induced mortality in mice. The length of alkyl or arylalkyl side chain at the 2-position was responsible for enhancing the affinity for the PAF receptor. The simultaneous substitution at both the 2- and 6-positions resulted in a successful separation of the affinity for the PAF receptor from that for the benzodiazepine (BZ) receptor. Thus, (+/-)-4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (Y-24180) was confirmed to be a specific antagonist for the PAF receptor and is currently under clinical trials.

DOI：

10.1016/0223-5234(96)85877-6
作为产物：

描述：

丁二酸酐、正丙基苯在 aluminum (III) chloride 作用下，生成 4-氧代-4-(4-丙苯基)丁酸

参考文献：

名称：

作为抗结核剂的异烟酰丁酸腙衍生物：计算机研究、合成、光谱表征和生物学评价

摘要：

设计、合成并通过1 H-NMR、13 C-NMR 和质谱分析表征了一系列新型 4-(2-isonicotinoylhydrazono)-4-aroylbutanoic acid 衍生物 (3a-n) 。评估针对各种结核分枝杆菌菌株的抗结核活性的合成化合物显示出针对H37Ra和H37Rv 结核分枝杆菌菌株的有效抗结核活性，3a、3b、3i 和 3j 的 MIC = 1 µg/ml 。MBC 证明合成的化合物对H37Ra和H37Rv M. tb菌株具有良好的杀菌效果，具有相当的 MIC 和 MBC 值。发现所有化合物对 INH 耐药临床分离株均具有中等活性M. tb，MIC 为 64 µg/ml。该系列中最具活性的化合物（3a、3b 和 3i）被评估为对正常人细胞系无细胞毒性。计算机内对接研究和合成化合物与 INH 的结合相互作用揭示了对与 NADH（PDB ID：4DRE）复合的蛋白质靶点结核分枝杆菌InhA

DOI：

10.1007/s00044-023-03039-5

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文献信息

Synthesis, anti-convulsant activity and molecular docking study of novel thiazole pyridazinone hybrid analogues

作者：Aness Ahmad Siddiqui、Sangh Partap、Subuhi Khisal、Mohammad Shahar Yar、Ravinesh Mishra

DOI：10.1016/j.bioorg.2020.103584

日期：2020.6

Pyridazinone analogues have been known to be potential candidates for anticonvulsant agents. We have identified several pyridazinone-based anticonvulsant agents. As a continuation to our previous research, a series of hybrid pyridazinone-thiazole connected through amide linkage were designed and synthesized. Among these, compound SP-5F demonstrated significant anticonvulsant activity with median effective

已知哒嗪酮类似物是抗惊厥药的潜在候选药物。我们已经确定了几种基于哒嗪酮的抗惊厥药。作为我们先前研究的延续，设计并合成了一系列通过酰胺键连接的哒嗪酮-噻唑杂化杂化物。其中，化合物SP-5F具有显着的抗惊厥活性，中位有效剂量为24.38 mg / kg（MES）和88.23 mg / kg（scPTz）。与对照相比，GABA估计结果显示GABA水平显着增加。在GABA受体活性位点的分子对接研究进一步证实了SP-5F的GABA调节作用。
Design, Synthesis, and Pharmacological Screening of Pyridazinone Hybrids as Anticonvulsant Agents

作者：Sangh Partap、Mohammad Shahar Yar、Md. Zaheen Hassan、Md. Jawaid Akhtar、Anees A. Siddiqui

DOI：10.1002/ardp.201700135

日期：2017.10

A series of new hybrid benzimidazole containing pyridazinones derivatives were designed and synthesized in accordance with the pharmacophoric requirements essential for the anticonvulsant activity. The synthesized compounds were evaluated for anticonvulsant activity on mice by the gold standard maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ)‐induced seizure models. Among the

根据抗惊厥活性所必需的药效学要求，设计并合成了一系列含有哒嗪酮衍生物的新型杂化苯并咪唑。通过金标准最大电休克 (MES) 和皮下戊四唑 (scPTZ) 诱导的癫痫模型评估合成的化合物对小鼠的抗惊厥活性。在测试的化合物中，SS-4F 在两种筛选中均显示出显着的抗惊厥活性，MES 和 scPTZ 筛选中的 ED50 值分别为 25.10 和 85.33 mg/kg。化合物 SS-4F 因其高几倍的保护指数而成为更安全有效的抗惊厥药。此外，与对照相比，γ-氨基丁酸（GABA）估计结果显示 GABA 水平显着增加（1.7 倍），
Novel Acyl Coenzyme A: Diacylglycerol Acyltransferase 1 Inhibitors-Synthesis and Biological Activities of N-(Substituted heteroaryl)-4-(substituted phenyl)-4-oxobutanamides

作者：Yoshihisa Nakada、Masaki Ogino、Kouhei Asano、Kazuko Aoki、Hiroshi Miki、Toshihiro Yamamoto、Koki Kato、Minori Masago、Norikazu Tamura、Mitsuyuki Shimada

DOI：10.1248/cpb.58.673

日期：——

discover new small molecule diacylglycerol acyltransferase (DGAT)-1 inhibitors, screening of our in-house chemical library was carried out using recombinant human DGAT-1 enzyme. From this library, the lead compound 1a was identified as a new class of DGAT-1 inhibitor. A series of novel N-(substituted heteroaryl)-4-(substituted phenyl)-4-oxobutanamides 2 was designed from 1a, synthesized and evaluated

在发现新的小分子二酰基甘油酰基转移酶（DGAT）-1抑制剂的程序中，使用重组人DGAT-1酶筛选了我们内部的化学文库。从该文库中，先导化合物1a被鉴定为一类新的DGAT-1抑制剂。从1a设计了一系列新型的N-（取代的杂芳基）-4-（取代的苯基）-4-氧代丁酰胺2，合成并评估了其对DGAT-1酶的抑制活性。在这些化合物中，发现N-（5-苄基-4-苯基-1,3-噻唑-2-基）-4-（4,5-二乙氧基-2-甲基苯基）-4-氧代丁酰胺9显示出有效的抑制作用。活性和良好的酶选择性。用3 mg / kg高脂饮食混合物在KKA（y）小鼠中施用4周后，有9只小鼠的体重增加和白色脂肪组织重量减少，而不会影响总食物摄入量。
Amide Compound

申请人：Ogino Masaki

公开号：US20090048258A1

公开（公告）日：2009-02-19

The present invention relate to a compound represented by the formula (I) or (II) wherein ring A is an optionally substituted ring (the ring should not be pyrrolidine, piperidine and piperazine), ring B is an optionally substituted aromatic ring, ring D is an optionally substituted ring, R 1 and R 2 are each independently a hydrogen atom or a substituent, R 3 is a hydrogen atom or a C 1-6 alkyl group, or R 3 is bonded to ring A to form a non-aromatic ring, ring Aa is an optionally substituted aromatic hydrocarbon, Y is CH or N, Ra 1 is an optionally substituted hydrocarbon group, and Ra 2 and Ra 3 are each independently a hydrogen atom or a substituent, or a salt thereof. The present invention provides a compound having a DGAT inhibitory activity, which is useful for the treatment or amelioration of diseases or pathologies caused by high expression or high activation of DGAT.

本发明涉及一种由公式（I）或（II）表示的化合物，其中环A是一个可选的取代环（该环不应为吡咯烷，哌啶和哌嗪），环B是一个可选的取代芳香环，环D是一个可选的取代环，R1和R2分别是氢原子或取代基，R3是氢原子或C1-6烷基，或者R3与环A连接形成非芳香环，环Aa是一个可选的取代芳香烃，Y是CH或N，Ra1是一个可选的取代烃基，Ra2和Ra3分别是氢原子或取代基，或其盐。本发明提供了一种具有DGAT抑制活性的化合物，可用于治疗或改善由高表达或高激活DGAT引起的疾病或病理学。
ARYL KETONE COMPOUNDS AND COMPOSITIONS FOR DELIVERING ACTIVE AGENTS

申请人：Rath Parshuram

公开号：US20080167217A1

公开（公告）日：2008-07-10

The present invention provides aryl ketone compounds and compositions containing them which facilitate the delivery of active agents. The aryl ketone compounds have the formula or a salt thereof, where n=1 to 9, and R 1 to R 5 are independently hydrogen, C 1 to C 4 alkyl, C 1 to C 4 alkoxy, C 2 to C 4 alkenyl, halogen, hydroxyl, —NH—C(O)—CH 3 , or —O—C 6 H 5 .

本发明提供了含有芳基酮化合物和组成物的方法，可以促进活性剂的传递。芳基酮化合物的化学式为或其盐，其中n = 1至9，R1至R5独立地为氢，C1至C4烷基，C1至C4烷氧基，C2至C4烯基，卤素，羟基，—NH—C（O）—CH3或—O—C6H5。

4-氧代-4-(4-丙苯基)丁酸 | 57821-78-0

分子结构分类

物化性质

计算性质

安全信息

SDS

上下游信息

反应信息

文献信息

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