4-乙酰氧基异苯二甲酸二甲酯 | 71932-29-1

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-乙酰氧基异苯二甲酸二甲酯
• 中文别名: 4-乙酰氧基间苯二甲酸二甲酯
• 英文名称: 4-acetoxy-isophthalic acid dimethyl ester
• 英文别名: 4-Acetoxy-isophthalsaeure-dimethylester；Dimethyl 4-Acetoxyisophthalate；dimethyl 4-acetyloxybenzene-1,3-dicarboxylate
• CAS: 71932-29-1
• 化学式: C₁₂H₁₂O₆
• mdl: MFCD00143241
• 分子量: 252.224
• InChiKey: MZBAKPXGINZGLK-UHFFFAOYSA-N

物化性质

• 熔点：
  96 °C
• 稳定性/保质期：
  在指定条件下稳定，远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2918990090

SDS

Dimethyl 4-Acetoxyisophthalate
SAFETY DATA SHEET

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Section 1. IDENTIFICATION OF THE SUBSTANCE OR MIXTURE AND OF THE SUPPLIER
Product name: Dimethyl 4-Acetoxyisophthalate

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Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS Not classified
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements
None
Pictograms or hazard symbols
Signal word No signal word
None
Hazard statement
Precautionary statements None

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Component(s): Dimethyl 4-Acetoxyisophthalate
Percent: >98.0%(GC)
CAS Number: 71932-29-1
Synonyms: 4-Acetoxyisophthalic Acid Dimethyl Ester
Chemical Formula: C12H12O6

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific methods: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Dimethyl 4-Acetoxyisophthalate

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Section 5. FIRE-FIGHTING MEASURES
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Storage
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Law is followed.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: crystal - powder
White - Almost white
Color:
Odor: No data available
pH: No data available
Melting point/freezing point:96 °C
Boiling Point/Range: No data available
Flash Point: No data available
Explosive limits
Lower: No data available
No data available
Upper:
Density: No data available
No data available
Solubility:

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Section 10. STABILITY AND REACTIVITY
Stability: Stable under proper conditions.
Reactivity: No special reactivity has been reported.
Incompartible materials: oxidizing agents
Hazardous Decomposition Carbon monoxide, Carbon dioxide
Products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Dimethyl 4-Acetoxyisophthalate

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Section 11. TOXICOLOGICAL INFORMATION
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
No data available
Reproductive toxicity:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobillity in soil
log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not Listed

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26,
2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-乙酰氧基异苯二甲酸二甲酯 在 lithium aluminium tetrahydride 作用下， 生成 间二甲苯-4,alpha,alpha'-三醇
  参考文献：
  名称：

  Synthesis of the Polymethylols of Phenol

  摘要：

  DOI：

  10.1021/ja01144a030
• 作为产物：
  描述：

  4-羟基间苯二甲酸 在 吡啶 、 硫酸 作用下， 生成 4-乙酰氧基异苯二甲酸二甲酯
  参考文献：
  名称：

  Hunt et al., Journal of the Chemical Society, 1956, p. 3099,3102

  摘要：

  DOI：

文献信息

• VLA-4 inhibitor compounds
  申请人：Daiichi Pharmaceutical Co., LTD.

  公开号：US20030078249A1

  公开（公告）日：2003-04-24

  Compounds that selectively inhibit the binding of ligands to &agr;4&bgr;1 integrin (VLA-4) and methods for their preparation are disclosed. In one embodiment, compounds of the invention are represented by Formula I: 1 As selective inhibitors of VLA-4 mediated cell adhesion, compounds of the present invention are useful in the treatment of conditions associated with such adhesion, including, but not limited to, such conditions as inflammatory and autoimmune responses, diabetes, asthma, psoriasis, inflammatory bowel disease, transplantation rejection, and tumor metastasis. Also disclosed are pharmaceutical compositions, methods of inhibiting VLA-4 mediated cell adhesion and methods of treating conditions associated with LA-4 mediated cell adhesion, which involve compounds of Formula I.

  本发明公开了选择性抑制配体与α4β1整合素（VLA-4）结合的化合物及其制备方法。在一个实施例中，本发明的化合物由式I表示： 1 作为VLA-4介导的细胞粘附的选择性抑制剂，本发明的化合物可用于治疗与该粘附相关的疾病，包括但不限于炎症和自身免疫反应、糖尿病、哮喘、银屑病、炎症性肠病、移植排斥和肿瘤转移。还公开了包含式I化合物的药物组合物、抑制VLA-4介导的细胞粘附的方法以及治疗与VLA-4介导的细胞粘附相关疾病的方法。
• Inflammatory-stimuli-responsive turn-on NIR fluorogenic theranostic prodrug: adjuvant delivery of diclofenac and hydrogen sulfide attenuates acute inflammatory disorders
  作者：Abu Sufian、Nidhi Parihar、Md Badirujjaman、Pallavi Barman、Rahul Kesarwani、Deepak B. Pemmaraju、Krishna P. Bhabak

  DOI：10.1039/d3tb02552g

  日期：——

  species (ROS), the prodrug releases diclofenac DCF (active drug) and the NIR fluorophore DCI-NH2 along with carbonyl sulfide (COS). The second activation of COS by the enzyme carbonic anhydrase (CA) generates hydrogen sulfide (H2S). The prodrug was conveniently synthesized using multi-step organic synthesis. The UV-Vis and fluorescence studies revealed the selective reactivity of DCF-HS towards ROS such

  长期使用非常常用的非甾体类抗炎药 (NSAID) 通常会产生不良副作用，包括由于环氧合酶的非选择性抑制而导致的胃肠道溃疡。我们描述了用于辅助药物递送的炎症刺激响应开启荧光治疗诊断前药DCF-HS的开发。被活性氧 (ROS) 激活后，前药释放双氯芬酸DCF （活性药物）和近红外荧光团DCI-NH 2以及羰基硫 (COS)。碳酸酐酶 (CA) 对 COS 的第二次激活产生硫化氢 (H 2 S)。使用多步有机合成可以方便地合成前药。紫外-可见光和荧光研究揭示了DCF-HS对水相中的 ROS（例如 H 2 O 2 ）的选择性反应性，以及在生理条件下打开近红外荧光报告基因对药物DCF的所需解封。此外，使用反相HPLC方法证实了荧光团DCI-NH 2和药物DCF的释放。接下来在细胞介质中研究前药激活的相容性。前药DCF-HS在浓度高达 100 μM 的代表性癌细胞系 (HeLa) 和巨噬细胞系 (RAW
• VLA-4 INHIBITOR COMPOUNDS
  申请人：Daiichi Pharmaceutical Co., Ltd.

  公开号：EP1189612A1

  公开（公告）日：2002-03-27
• EP1189612A4
  申请人：——

  公开号：EP1189612A4

  公开（公告）日：2005-02-16
• US6756378B2
  申请人：——

  公开号：US6756378B2

  公开（公告）日：2004-06-29

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