4-氯-1-(3,4-二甲基苯基)-1-丁酮 | 74298-66-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-氯-1-(3,4-二甲基苯基)-1-丁酮
• 英文名称: 4-chloro-1-(3,4-dimethyl-phenyl)-1-butanone
• 英文别名: 4-Chlor-3',4'-dimethylbutyrophenon；4-Chlor-1-(3,4-dimethylphenyl)-butan-1-on；4-chloro-3',4'-dimethylbutyrophenone；4-chloro-1-(3,4-dimethylphenyl)butan-1-one
• CAS: 74298-66-1
• 化学式: C₁₂H₁₅ClO
• 分子量: 210.704
• InChiKey: UMVFZGUNLWQTHV-UHFFFAOYSA-N

物化性质

• 熔点：
  46-49 °C
• 沸点：
  151-154 °C (1 mmHg)
• 密度：
  1.0589 (rough estimate)
• 稳定性/保质期：
  <p>遵照规定使用和储存，则不会分解。</p>

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 安全说明：
  S24/25

SDS

Name:	4-Chloro-1-(3 4-Dimethylphenyl)-1-Butanone 99% Material Safety Data Sheet
Synonym:	None known
CAS:	74298-66-1

Section 1 - Chemical Product MSDS Name:4-Chloro-1-(3 4-Dimethylphenyl)-1-Butanone 99% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
74298-66-1	4-Chloro-1-(3,4-Dimethylphenyl)-1-Buta	98	277-806-6

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. Remove contaminated clothing and wash before reuse. 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# 74298-66-1: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: beige brown
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 151 - 154 deg C @ 1.00mm Hg
Freezing/Melting Point: 45 - 48 deg C
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: C12H15ClO
Molecular Weight: 210.70

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, 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# 74298-66-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-1-(3,4-Dimethylphenyl)-1-Butanone - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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.
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# 74298-66-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 74298-66-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 74298-66-1 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：

  4-氯-1-(3,4-二甲基苯基)-1-丁酮 在 氢氧化钾 、 乙二醇 作用下， 以 甲醇 为溶剂， 生成 2-(3,4-Dimethylphenyl)oxolane-2-carboxylic acid
  参考文献：
  名称：

  Substituted tetrahydrofuroyl-1-phenylalanine derivatives as potent and specific VLA-4 antagonists

  摘要：

  A series of substituted tetra hydrofuroyl-1-phenylalanine derivatives was prepared and evaluated as VLA-4 antagonists. Substitution of the a carbon of the tetrahydrofuran with aryl groups increased the specificity for VLA-4 versus alpha(4)beta(7) while amide substitution increased the potency of the series without increasing the specificity. Substitution of the P carbon of the tetrahydrofuran with keto or amino groups slightly improved the specificity for VLA-4 versus alpha(4)beta(7) but with a significant loss in binding affinity for VLA-4. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00211-1

文献信息

• Substituted anilinic piperidines as MCH selective antagonists
  申请人：Synaptic Pharmaceutical Corporation

  公开号：US06727264B1

  公开（公告）日：2004-04-27

  This invention is directed to compounds which are selective antagonists for melanin concentrating hormone-1 (MCH1) receptors. The invention provides a pharmaceutical composition comprising a therapeutically effective amount of the compound of the invention and a pharmaceutically acceptable carrier. This invention provides a pharmaceutical composition made by combining a therepeutically effective amount of the compound of this invention and a pharmaceutically acceptable carrier. This invention further provides a process for making a pharmaceutical composition comprising combining a therapeutically effective amount of the compound of the invention and a pharmaceutically acceptable carrier.

  这项发明涉及对黑素集中激素-1（MCH1）受体具有选择性的拮抗剂化合物。发明提供了一种药物组合物，包括治疗有效量的本发明化合物和药用可接受载体。本发明还提供了一种通过结合本发明的治疗有效量的化合物和药用可接受载体来制造的药物组合物。本发明进一步提供了一种制造药物组合物的方法，包括结合治疗有效量的本发明化合物和药用可接受载体。
• DNA encoding a human melanin concentrating hormone receptor (MCH1) and uses thereof
  申请人：——

  公开号：US20030082623A1

  公开（公告）日：2003-05-01

  This invention provides an isolated nucleic acid encoding a human MCH1 receptor, a purified human MCH1 receptor, vectors comprising isolated nucleic acid encoding a human MCH1 receptor, cells comprising such vectors, antibodies directed to a human MCH1 receptor, nucleic acid probes useful for detecting nucleic acid encoding human MCH1 receptors, antisense oligonucleotides complementary to unique sequences of nucleic acid encoding human MCH1 receptors, transgenic, nonhuman animals which express DNA encoding a normal or mutant human MCH1 receptor, methods of isolating a human MCH1 receptor, methods of treating an abnormality that is linked to the activity of a human MCH1 receptor, as well as methods of determining binding of compounds to mammalian MCH1 receptors. This invention provides a method of modifying the feeding behavior of a subject which comprises administering to the subject an amount of an MCH1 antagonist effective to decrease the body mass of the subject and/or decrease the consumption of food by the subject. This invention further provides a method of treating a subject suffering from depression and/or anxiety which comprises administering to the subject an amount of an MCH1 antagonist effective to treat the subject's depression and/or anxiety.

  这项发明提供了编码人类MCH1受体的孤立核酸，纯化的人类MCH1受体，包括编码人类MCH1受体的孤立核酸的载体，包含这种载体的细胞，针对人类MCH1受体的抗体，用于检测编码人类MCH1受体的核酸探针，互补于编码人类MCH1受体独特序列的反义寡核苷酸，表达编码正常或突变人类MCH1受体的转基因非人类动物，孤立人类MCH1受体的分离方法，治疗与人类MCH1受体活性相关的异常的方法，以及确定化合物与哺乳动物MCH1受体结合的方法。这项发明提供了一种修改受试者摄食行为的方法，包括向受试者投与足以减少受试者体重和/或减少受试者食物摄入量的MCH1拮抗剂的量。这项发明还提供了一种治疗患有抑郁和/或焦虑的受试者的方法，包括向受试者投与足以治疗受试者抑郁和/或焦虑的MCH1拮抗剂的量。
• Fungicidal pyrazoles, pyrazolines and tetrahydropyridazines
  申请人：E.I. DU PONT DE NEMOURS AND COMPANY

  公开号：EP0515041A3

  公开（公告）日：1993-04-28

  Fungicidal compounds useful e.g. for plant protection have the formula : or wherein : A is a heterocyclic group ;G is optionally substituted quinazolinyl ;E is H ; halogen, or an organic group ;n is 1, 2 or 3R1 is H, halogen, cyano or an organic group ;R2 is H, cyano or an organic group ; andR23 is H or an organic group.

  杀真菌化合物，例如用于植物保护的化合物具有以下公式：其中：A是杂环基团；G是可选择地取代的喹唑啉基；E是H、卤素或有机基团；n为1、2或3；R1是H、卤素、氰基或有机基团；R2是H、氰基或有机基团；R3是H或有机基团。
• Synthesis and SAR Investigations for Novel Melanin-Concentrating Hormone 1 Receptor (MCH₁) Antagonists Part 2:  A Hybrid Strategy Combining Key Fragments of HTS Hits
  作者：Chien-An Chen、Yu Jiang、Kai Lu、Irena Daniewska、Christine G. Mazza、Leonardo Negron、Carlos Forray、Tony Parola、Boshan Li、Laxminarayan G. Hegde、Toni D. Wolinsky、Douglas A. Craig、Ron Kong、John M. Wetzel、Kim Andersen、Mohammad R. Marzabadi

  DOI：10.1021/jm060383x

  日期：2007.8.1

  fragments from the high-throughput screening (HTS) hits compound 2 (SNAP 7941) and compound 5 (chlorohaloperidol) are described. The resultant analogs, exemplified by compounds 11a-11h, 15a-15h, and 16a-16g, were evaluated in in vitro and in vivo assays for their potential in treatment of mood disorders. From further SAR investigations, N-(3-1-[4-(3,4-difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpr

  描述了基于结合高通量筛选（HTS）命中化合物2（SNAP 7941）和化合物5（氯氟哌啶醇）的关键片段的一系列新型黑色素浓缩激素（MCH1）受体拮抗剂。以化合物11a-11h，15a-15h和16a-16g为例的所得类似物在体外和体内测定中评估了它们在治疗情绪障碍中的潜力。从进一步的SAR研究中，N-（3- 1- [4-（3,4-二氟苯氧基）苄基] -4-哌啶基} -4-甲基苯基）-2-甲基普op酰胺（16g，SNAP 94847）被确定为MCH1受体的高亲和力和选择性配体。化合物16g还显示出良好的口服生物利用度（59％），并且在大鼠中的脑/血浆比例为2.3。
• A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: Design of potent new ligands
  作者：Congxiang Zha、George B. Brown、Wayne J. Brouillette

  DOI：10.1016/j.bmc.2013.11.049

  日期：2014.1

  A comprehensive comparative molecular field analysis (CoMFA) model for the binding of ligands to the neuronal voltage-gated sodium channel was generated based on 67 diverse compounds. Earlier published CoMFA models for this target provided mu M ligands, but the improved model described here provided structurally novel compounds with low nM IC50. For example, new compounds 94 and 95 had IC50 values of 129 and 119 nM, respectively. (C) 2013 Elsevier Ltd. All rights reserved.