2-氰基-4,4-二乙氧基丁酸乙酯 - CAS号 52133-67-2

物化性质

沸点：

86°C 0,1mm
密度：

1,025 g/cm3
闪点：

>110°C
溶解度：

可溶于氯仿、甲醇

计算性质

辛醇/水分配系数(LogP)：

1.4
重原子数：

16
可旋转键数：

9
环数：

0.0
sp3杂化的碳原子比例：

0.818
拓扑面积：

68.6
氢给体数：

0
氢受体数：

5

安全信息

安全说明：

S26,S36/37/39
危险类别码：

R20/21/22
危险性防范说明：

P261,P280,P305+P351+P338
危险性描述：

H302,H315,H319,H332,H335
储存条件：

Refrigerator

SDS

SDS：57464c02a762bf16152c18502cb29869

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Name:	Ethyl 2-cyano-4,4-diethoxybutanoate Material Safety Data Sheet
Synonym:
CAS:	52133-67-2

Section 1 - Chemical Product MSDS Name: Ethyl 2-cyano-4,4-diethoxybutanoate Material Safety Data Sheet
Synonym:

SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
52133-67-2	Ethyl 2-cyano-4,4-diethoxybutanoate		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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 52133-67-2: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 86 deg C @ 0.1mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Slightly soluble.
Specific Gravity/Density: 1.0248
Molecular Formula: C11H19NO4
Molecular Weight: 229.28

SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong acids, strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 52133-67-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 2-cyano-4,4-diethoxybutanoate - 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material.

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# 52133-67-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 52133-67-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 52133-67-2 is not listed on the TSCA inventory. It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 4/03/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

2-氰基-4,4-二乙氧基丁酸乙酯在盐酸、 sodium ethanolate 、镍作用下，以乙醇为溶剂，生成 4-羟基吡咯并[2,3-d]嘧啶

参考文献：

名称：

β-高丙氨酰-PNA：具有β-片状骨架构象的β-肽的特例；高阶结构中的组织

摘要：

尽管 β-高丙氨酰肽核酸寡聚体具有 β-肽骨架，但它们的侧链含有核碱基，因此是 β-肽的一个有趣的特例。这些核碱基主要负责通过碱基配对和堆叠形成二级结构。我们已经使用腺嘌呤和 7-碳腺嘌呤研究了 β-高丙氨酰-PNA 低聚物的配对特性。简单的模型研究表明，Watson-Crick 和 Hoogsteen 配对平面的存在是嘌呤基 β-PNA 的固有结构特征。因此，腺嘌呤-β-PNA 六聚体和五聚体形成更高的有序结构，而缺少 Hoogsteen 配对位点的 7-碳腺嘌呤-β-PNA 六聚体则以双链形式配对。描述了腺苷酸和碳腺苷酸 β-核氨基酸的合成及其寡聚化。通过实验和简单的模型研究研究了配对模式和链方向。在 β-肽的背景下，β-PNA 寡聚体大部分倾向于以双链形式存在，并且更喜欢扩展的 β-片状骨架构象，除了观察到的 β- 31 螺旋外，它提供了一个有趣的结构基序。肽。

DOI：

10.1002/(sici)1099-0690(199805)1998:5<827::aid-ejoc827>3.0.co;2-b
作为产物：

描述：

氰乙酸乙酯、 2-溴-1,1-二乙氧基乙烷在 potassium carbonate 作用下，以 N,N-二甲基甲酰胺为溶剂，以78%的产率得到2-氰基-4,4-二乙氧基丁酸乙酯

参考文献：

名称：

一些新型三环吡咯并[3,2-e]四唑并[1,5-c]嘧啶衍生物作为潜在抗结核药物的合成和生物学评价

摘要：

合成了一系列新的三环吡咯并[3,2-e]四唑并[1,5-c]嘧啶8a-l，并通过IR、NMR（1H和13C）和质谱分析进行表征。使用已建立的 XTT 还原甲萘醌测定 (XRMA) 检查新合成的化合物 8a-l 对结核分枝杆菌 (MTB) H37Ra 的体外抗结核活性。标题化合物表现出的最小抑制浓度 (MIC90) 范围为 0.09 至 >30 μg/mL。进一步证实了五种化合物 (8c, 8i-l) 对 MTB 的剂量依赖性作用。这些化合物在 THP-1 感染模型中进行了评估，其中 8i (MIC90 = 0.35 μg/mL)、8j (MIC90 = 1.17 μg/mL)、8k (MIC90 = 2.38 μg/mL) 和 8l (MIC90 = 1.17 μg) /mL) 表现出显着的抗结核活性。所有离体活性化合物对人类癌细胞系 HeLa、MCF-7 和 THP-1 均显示出微不足道

DOI：

10.1002/ardp.201800040

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文献信息

BICYCLIC COMPOUNDS HAVING ANTIMITOTIC AND/OR ANTITUMOR ACTIVITY AND METHODS OF USE THEREOF

申请人：Gangjee Aleem

公开号：US20100010016A1

公开（公告）日：2010-01-14

The present invention provides bicyclic compounds, pharmaceutically acceptable salts, prodrugs, solvates, and hydrates thereof, having antimitotic activity, anti-multidrug resistance activity, such as for example P-glycoprotein inhibition, and antitumor activity, and which inhibit paclitaxel sensitive and resistant tumor cells. Also provided are methods of utilizing these compounds for treating tumor cells and inhibiting mitosis of cancerous cells.

本发明提供了具有抗有丝分裂活性、抗多药耐药活性（例如P-糖蛋白抑制作用）和抗肿瘤活性的双环化合物、药用可接受盐、前药、溶剂化合物和水合物，其能够抑制紫杉醇敏感和耐药肿瘤细胞。还提供了利用这些化合物治疗肿瘤细胞和抑制癌细胞有丝分裂的方法。
Efficient Synthesis of α-Branched Purine-Based Acyclic Nucleosides: Scopes and Limitations of the Method

作者：Jan Frydrych、Lenka Poštová Slavětínská、Martin Dračínský、Zlatko Janeba

DOI：10.3390/molecules25184307

日期：——

An efficient route to acylated acyclic nucleosides containing a branched hemiaminal ether moiety is reported via three-component alkylation of N-heterocycle (purine nucleobase) with acetal (cyclic or acyclic, variously branched) and anhydride (preferentially acetic anhydride). The procedure employs cheap and easily available acetals, acetic anhydride, and trimethylsilyl trifluoromethanesulfonate (TMSOTf)

通过 N-杂环（嘌呤核碱基）与缩醛（环状或无环，不同支化）和酸酐（优选乙酸酐）的三组分烷基化，报道了一种获得含有支化半胺醛醚部分的酰化无环核苷的有效途径。该过程使用廉价且易于获得的缩醛、乙酸酐和三氟甲磺酸三甲基甲硅烷基酯 (TMSOTf)。多组分反应在室温下在乙腈中进行 15 分钟，并提供中等至高产率（高达 88%）的脂肪族侧链支化的各种无环核苷。该程序展示了 N-杂环和缩醛的广泛底物范围，并且在嘌呤衍生物的情况下，还具有出色的区域选择性，几乎只提供 N-9 异构体。
[EN] SOLUBLE GUANYLATE CYCLASE ACTIVATORS<br/>[FR] ACTIVATEURS SOLUBLES DE GUANYLATE CYCLASE

申请人：MERCK SHARP & DOHME

公开号：WO2015088886A1

公开（公告）日：2015-06-18

A compound of Formula I or a pharmaceutically acceptable salt thereof, are capable of modulating the body's production of cyclic guanosine monophosphate (" cGMP") and are generally suitable for the therapy and prophylaxis of diseases which are associated with a disturbed cGMP balance. The invention furthermore relates to processes for preparing compounds of Formula I, or a pharmaceuticall acceptable salt thereof, for their use in the therapy and prophylaxis of the abovementioned diseases and for preparing pharmaceuticals for this purpose, and to pharmaceutical preparations which comprise compounds of Formula I or a pharmaceutically acceptable salt thereof.

公式I的化合物或其药学上可接受的盐，能够调节人体对环鸟苷单磷酸（"cGMP"）的产生，并且通常适用于治疗和预防与扰乱的cGMP平衡相关的疾病。此外，本发明还涉及制备公式I的化合物或其药学上可接受的盐的方法，用于治疗和预防上述疾病，并为此目的制备药物，以及包含公式I的化合物或其药学上可接受的盐的药物制剂。
Synthesis of 2,6-diamino-5-[(2-substituted phenylamino)ethyl]pyrimidin-4(3<i>h</i>)-one as inhibitors of folate metabolizing enzymes

作者：Aleem Gangjee、Ying Wang、Sherry F. Queener、Roy L. Kisliuk

DOI：10.1002/jhet.5570430615

日期：2006.11

midin-4(3H)-one 2a-f in three steps. The N-methyl analogues 3a-3e were prepared by reductive methylation. These compounds were evaluated against dihydrofolate reductase from Escherichia coli, Toxoplasma gondii, Pneumocystis carinii, human, and rat liver. Few compounds were marginally active against dihydrofolate reductase. The most potent inhibitor, (2c) which has a 1-naphthyl substituent on the side

合成了一系列十一种新颖的2,6-二氨基-5-[（2-取代的苯基氨基）乙基]嘧啶-4（3 H）-一衍生物，作为二氢叶酸还原酶（DHFR）和胸苷酸合酶（TS）的潜在抑制剂。通过改进的方法实现了类似物2a-f，3a和3e的合成。使用可商购的苯胺12a-f作为起始原料，其与氯乙醛反应，然后与氰基乙酸酯反应，并与胍进行环缩合，得到2,6-二氨基-5-[（2-取代的苯基氨基）乙基]嘧啶-4（3 H）- 2a-f分为三个步骤。N-甲基类似物3a-3e通过还原甲基化制备。对这些化合物针对大肠杆菌，弓形虫，卡氏肺孢子虫，人和大鼠肝脏的二氢叶酸还原酶进行了评估。很少有化合物对二氢叶酸还原酶有轻微的活性。最有效的抑制剂（2c）在侧链上具有1-萘基取代基，分别针对大肠埃希菌和弓形虫DHFR的IC 50 = 150μM和9.1μM。
Regioselektive Synthese derN-Monomethyl-Derivate des 7-Desazahypoxanthins

作者：Frank Seela、Werner Bußmann、Andreas Götze

DOI：10.1002/jlac.198219820421

日期：1982.4.20

Die Methylierung von 3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on (1a) oder seines 2-Methylthioderivates mit Dimethylsulfat führt im alkalischen Medium bevorzugt zu den N-3-Methyl-Derivaten 2a bzw. 2b. Das N-Isomer 3 wird hingegen durch Kondensation von 2-Cyan-4,4-diethoxybuttersäure-ethylester mit N-(Methyl)thioharnstoff über das Pyrimidinderivat 4a durch Cyclisierung zu 5a und anschließende Desulfurierung

在碱性介质中，3,7-二氢-4 H-吡咯并[2,3- d ]嘧啶-4-酮（1a）或其2-甲硫基衍生物与硫酸二甲酯的甲基化反应优选导致N -3-甲基导数2a或2b。所述Ñ异构体3，在另一方面，通过2-氰基-4,4- diethoxybutyrate与缩合得到ñ - （甲基）硫脲经由嘧啶衍生物4a中通过环化，图5a和随后脱硫。4-甲氧基-2-甲硫基-7 H-吡咯并[2,3- d的相转移甲基化]嘧啶导致8a，通过醚裂解和脱硫从中形成N -7-甲基异构体8c。

2-氰基-4,4-二乙氧基丁酸乙酯 | 52133-67-2

物质功能分类

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

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