4,4-乙氧基-2-丁基卡因-铝 | 74149-25-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4,4-乙氧基-2-丁基卡因-铝
• 英文名称: 4,4-diethoxy-2-butynal
• 英文别名: 4,4-diethoxybut-2-ynal
• CAS: 74149-25-0
• 化学式: C₈H₁₂O₃
• mdl: MFCD00067009
• 分子量: 156.181
• InChiKey: BZORVIUSVBCDQY-UHFFFAOYSA-N

物化性质

• 沸点：
  73-74 °C (4 mmHg)
• 密度：
  1.0887 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25
• 储存条件：
  存于0至6°C的阴凉干燥环境中。

SDS

Name:	4 4-Diethoxy-2-butyn-1-al 97+% (GC) Material Safety Data Sheet
Synonym:	Acetylenedicarbaldehyde monodiethylaceta
CAS:	74149-25-0

Section 1 - Chemical Product MSDS Name:4 4-Diethoxy-2-butyn-1-al 97+% (GC) Material Safety Data Sheet
Synonym:Acetylenedicarbaldehyde monodiethylaceta

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
74149-25-0	4,4-Diethoxy-2-butyn-1-al	97+	unlisted

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

---

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.

---

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:

---

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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.)

---

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# 74149-25-0: 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 respirator use.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 73.0 - 74.0 deg C @ 4.00 mmHg
Freezing/Melting Point: Not available.
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: C8H12O3
Molecular Weight: 155.00

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 74149-25-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4,4-Diethoxy-2-butyn-1-al - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
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# 74149-25-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 74149-25-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 74149-25-0 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4,4-乙氧基-2-丁基卡因-铝 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 4,4-diethoxy-but-2-yn-1-ol
  参考文献：
  名称：

  4-氨基-2-丁缩醛的缩醛：在具有炔属侧链的N 6取代腺嘌呤，潜在的细胞分裂素的合成中的应用

  摘要：

  乙炔二甲醛单缩醛4是通过简单反应合成4-氨基-1,1-二烷氧基-2-丁炔6的良好前体。这些胺6与6-氯嘌呤的偶合产生N 6-取代的腺嘌呤1，潜在的细胞分裂素。

  DOI：

  10.1016/s0040-4039(00)99296-7
• 作为产物：
  描述：

  二乙基苯基甲烷 在 甲酸 、 乙基溴化镁 、 水 作用下， 以 四氢呋喃 、 乙醚 、 氯仿 为溶剂， 反应 2.0h， 生成 4,4-乙氧基-2-丁基卡因-铝
  参考文献：
  名称：

  可溶性和聚合物负载的2-和3-苄基呋喃，用于制备α，β-烯属羰基化合物

  摘要：

  可溶性和聚合物负载的2-和3-苄基呋喃要经历一个与α，β-炔属羰基化合物进行Diels-Alder反应，迈克尔加成反应以及随后的Diels-Alder逆反应以生成烯烃化合物的顺序。在固体载体上，这种无痕化策略是有利的，因为在热循环还原步骤中会释放出纯净的化合物。呋喃-2-基化的树脂允许高度非对映选择性的合成。

  DOI：

  10.1016/j.tet.2007.01.030

文献信息

• Batrachotoxin Analogues, Compositions, Uses, and Preparation Thereof
  申请人：Du Bois Justin

  公开号：US20140171410A1

  公开（公告）日：2014-06-19

  Compounds relating to batrachotoxin are provided, in particular analogues that modulate the activity of sodium channels. Also provided are pharmaceutical compositions comprising compounds of the invention and a pharmaceutically acceptable carrier, including vehicles that modulate transdermal permeation of the compound. The subject compounds are useful in treatments, including treatments to reduce neuronal activity or to bring about muscular relaxation. The compounds also find use in the treatment of subjects suffering from a voltage-gated sodium channel-enhanced ailment or from pain. Further methods are provided for the preparation of the batrachotoxin-related compounds.

  提供了与蝙蝠毒素相关的化合物，特别是能够调节钠通道活性的类似物。还提供了包含本发明化合物的药物组合物以及药用辅料，包括能够调节化合物经皮渗透的载体。所述化合物可用于治疗，包括用于减少神经活动或引起肌肉松弛的治疗。这些化合物还用于治疗患有电压门控钠通道增强病症或疼痛的患者。还提供了用于制备与蝙蝠毒素相关化合物的方法。
• Aminomethylpyrimidines as allosteric enhancers of the GABAB receptors
  申请人：Malherbe Pari

  公开号：US20050197337A1

  公开（公告）日：2005-09-08

  The present invention relates to compounds of formula whereinX is —S— or —NH—; R 3 /R 4 together with the N-atom to which they are attached form a non aromatic 5, 6 or 7 membered ring, which optionally contains in addition to the N-atom one additional heteroatom selected from the group consisting of O, S and N, and wherein the ring is optionally substituted by hydroxy, lower alkyl, lower alkoxy, —NR 2 , —CONR 2 , —CO-lower alkyl or benzyl; or R 3 /R 4 form together with the N-atom to which they are attached a heterocyclic ring system, containing two or three rings and which optionally contains one or two additional heteroatoms selected from the group consisting of N and O and which has no more than 20 carbon atoms; and R, R 1 , R 2 , and R 5 are as defined herein and to pharmaceutically suitable acid addition salts thereof. It has been found that the compounds of the invention are active on the GABA B receptor and therefore are useful for the treatment of anxiety, depression, epilepsy, schizophrenia, cognitive disorders, spasticity and skeletal muscle rigidity, spinal cord injury, multiple sclerosis, amyotrophic lateral sclerosis, cerebral palsy, neuropathic pain and craving associated with cocaine and nicotine, psychosis, panic disorder, posttraumatic stress disorders and gastro-intestinal disorders.

  本发明涉及具有以下公式的化合物：其中X是-S-或-NH-；R3/R4与它们所连接的N原子一起形成一个非芳香性的5、6或7元环，该环除了N原子外，还可以选择性地包含一个额外的杂原子，该杂原子选自O、S和N的组中，并且环可以选择性地被羟基、低级烷基、低级烷氧基、-NR2、-CONR2、-CO-低级烷基或苄基取代；或者R3/R4与它们所连接的N原子一起形成一个含有两个或三个环的杂环体系，该体系可以选择性地包含一个或两个额外的杂原子，这些杂原子选自N和O的组中，并且含有的碳原子数不超过20个；以及R、R1、R2和R5如本文所述，以及药用适当的酸加成盐。已经发现，本发明的化合物对GABAB受体具有活性，因此可用于治疗焦虑、抑郁、癫痫、精神分裂症、认知障碍、痉挛和骨骼肌僵直、脊髓损伤、多发性硬化症、肌萎缩侧索硬化症、脑瘫、神经性疼痛以及与可卡因和尼古丁相关的渴望、精神疾病、恐慌症、创伤后应激障碍和胃肠功能障碍。
• Versatilite de reactivite de l`acetylene dicarbaldehyde et des aldehydes α-acetyleniques a l'egard des dienes conjugues cycliques et heterocycliques en milieu acide
  作者：A. Gorgues、A. Simon、A. Le Coq、A. Hercouet、F. Corre

  DOI：10.1016/s0040-4020(01)87436-6

  日期：1986.1

  of acetylenedicarbaldehyde and the corresponding mono acetal is described. A comparison of their reactivity with other α-acetylenic aldehydes R-CC-CHO to towards conjugated cydic or hetero- cydic dienes is presented. Under neutral conditions, the only expected Diels-Alder adducts are formed. Under acidic conditions (HCO2H, CF3,CO2H or eventually AcOH) they afford the only Diel-Alder adduct when the

  描述了乙炔二甲醛和相应的单缩醛的制备。它们与其它α-炔醛RCC-CHO的反应性的比较来向共轭cydic或异cydic二烯被呈现。在中性条件下，仅形成预期的Diels-Alder加合物。在酸性条件下（HCO 2 H，CF 3，CO 2 H或最终为AcOH），当环丁二烯不表现出任何芳族特征时，它们会提供唯一的Diel-Alder加合物，而在相反的情况下，Michael加成物或多或少重要数量; 从呋喃开始，还可以观察到第三个途径来处理双亲电子取代化合物的形成。的机制进行了讨论和特别地，共用偶极的中间为竞争形成建议帐户和。
• Synthesis of the neocarzinostatin chromophore A core diynene structure using an η²-hexacarbonyidicobalt mediated Aldol reaction
  作者：Philip Magnus、Thomas Pitterna

  DOI：10.1039/c39910000541

  日期：——

  The monoketal of cyclopentene-1,3-dione was converted into the η2-Co2(CO)6 neocarzinostatin core 19 in six steps; oxidative decomplexation in the presence of cyclohexa-1,4-diene gave the cycloaromatized adduct 22.

  环戊烯-1,3-二酮的单缩酮转化成η 2 -Co 2（CO）6新制癌菌素核心19在六个步骤; 环己1,4-二烯存在下的氧化分解产生了环芳香化的加合物22。
• [EN] 4- (SULFANYL-PYRIMIDIN-4-YLMETHYL) -MORPHOLINE DERIVATIVES AND RELATED COMPOUNDS AS GABA RECEPTOR LIGANDS FOR THE TREATMENT OF ANXIETY, DEPRESSION AND EPILEPSY<br/>[FR] DERIVES DE 4-(SULFANYL-PYRIMIDINE-4-YLMETHYLE)-MORPHOLINE ET COMPOSES ASSOCIES UTILISES EN TANT QUE LIGANDS RECEPTEURS GABA DANS LE TRAITEMENT DE L'ANXIETE, DE LA DEPRESSION ET DE L'EPILEPSIE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2005094828A1

  公开（公告）日：2005-10-13

  The present invention relates to compounds of Formula (I) wherein X is -S- or -NH-; R1 is alkyl, alkenyl, arylalkyl, arylalkenyl or aryl-O-alkyl, wherein the aryl groups are optionally substituted by one or more substituents, selected from the group consisting of lower alkyl, lower alkoxy, halogen or lower halogen-alkyl; R2 is hydrogen, lower alkyl or cycloalkyl; R3/R4 may form together with the N-atom to which they are attached a non aromatic5, 6 or 7 membered ring, which may contain in addition to the N-atom one additional heteroatom selected from the group consisting of O, S or N, and wherein the ring is optionally substituted by hydroxy, lower alkyl, lower alkoxy, -NR2, -CONR2, -CO-lower alkyl or benzyl; or may form together with the N-atom to which they are attached a heterocyclic ring system, containing at least two rings and which may contain one or two additional heretoatoms, selected from the group consisting of N or O; R is hydrogen or lower alkyl; R5 is hydrogen or lower alkyl; and to pharmaceutically suitable acid addition salts thereof. It has been found that the compounds are active on the GABAB receptor and therefore useful for the treatment of anxiety, depression, epilepsy, schizophrenia, cognitive disorders, spasticity and skeletal muscle rigidity, spinal cord injury, multiple sclerosis, amyotrophic lateral sclerosis, cerebral palsy, neuropathic pain and craving associated with cocaine and nicotine, psychosis, panic disorder, posttraumatic stress disorders or gastro-intestinal disorders.

  本发明涉及公式(I)所示的化合物，其中X是-S-或-NH-；R1是烷基、烯基、芳烷基、芳烯基或芳基-O-烷基，其中芳基可被选自低烷基、低烷氧基、卤素或低卤代烷基的一个或多个取代基所取代；R2是氢、低烷基或环烷基；R3/R4可与它们所连接的N原子共同形成一个非芳香性的5、6或7元环，该环除了N原子外，还可包含一个选自O、S或N的附加杂原子，并且该环可被羟基、低烷基、低烷氧基、-NR2、-CONR2、-CO-低烷基或苄基所取代；或者可与它们所连接的N原子共同形成一个含有至少两个环的杂环体系，该体系可包含一个或两个选自N或O的附加杂原子；R是氢或低烷基；R5是氢或低烷基；以及涉及药用适宜的酸加成盐。已经发现，这些化合物对GABAB受体具有活性，因此可用于治疗焦虑、抑郁、癫痫、精神分裂症、认知障碍、痉挛和骨骼肌僵直、脊髓损伤、多发性硬化症、肌萎缩性侧索硬化症、脑瘫、神经性疼痛以及与可卡因和尼古丁相关的渴望、精神疾病、恐慌症、创伤后应激障碍或胃肠功能紊乱。