3-(2-chloro-3,4-dimethoxy-phenyl)-propenoic acid | 99854-17-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 3-(2-chloro-3,4-dimethoxy-phenyl)-propenoic acid
• 英文别名: 3-(2-Chloro-3,4-dimethoxy-phenyl)-acrylic acid；2-Propenoic acid, 3-(2-chloro-3,4-dimethoxyphenyl)-；3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid
• CAS: 99854-17-8
• 化学式: C₁₁H₁₁ClO₄
• 分子量: 242.659
• InChiKey: JIPTVEJKXDVECY-UHFFFAOYSA-N

物化性质

• 熔点：
  194-195°C
• 密度：
  1.311±0.06 g/cm3 (20 ºC 760 Torr)
• 稳定性/保质期：
  常温常压下稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2918990090
• 安全说明：
  S26,S36/37/39

SDS

Name:	3-(2-Chloro-3 4-dimethoxyphenyl)acrylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	99854-17-8

Section 1 - Chemical Product MSDS Name:3-(2-Chloro-3 4-dimethoxyphenyl)acrylic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
99854-17-8	3-(2-Chloro-3,4-dimethoxyphenyl)acryli	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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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.

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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.
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.

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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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

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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.

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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# 99854-17-8: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white - off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 217 - 218 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: C11H11ClO4
Molecular Weight: 243

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 99854-17-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Chloro-3,4-dimethoxyphenyl)acrylic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 99854-17-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 99854-17-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 99854-17-8 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：

  3-(2-chloro-3,4-dimethoxy-phenyl)-propenoic acid 在 钯 作用下， 以to give 3-(2-Chloro-3,4-dimethoxy-phenyl)-propionic acid的产率得到3-(2-Chloro-3,4-dimethoxy-phenyl)-propionic acid
  参考文献：
  名称：

  Isoquinoline aminopyrazole derivatives

  摘要：

  本发明涉及式I的化合物：其药学上可接受的盐或酯，对映体形式，非对映异构体和外消旋体，以及制备这些化合物，含有它们的制药组合物和其制造，以及在控制或预防癌症等疾病中使用这些化合物的用途。

  公开号：

  US20070179151A1
• 作为产物：
  描述：

  2-氯-3,4-二甲氧基苯甲醛 、 丙二酸 以to give 3-(2-Chloro-3,4-dimethoxy-phenyl)-acrylic acid的产率得到3-(2-chloro-3,4-dimethoxy-phenyl)-propenoic acid
  参考文献：
  名称：

  Isoquinoline aminopyrazole derivatives

  摘要：

  本发明涉及式I的化合物：其药学上可接受的盐或酯，对映体形式，非对映异构体和外消旋体，以及制备这些化合物，含有它们的制药组合物和其制造，以及在控制或预防癌症等疾病中使用这些化合物的用途。

  公开号：

  US20070179151A1

文献信息

• [EN] NOVEL MODULATORS OF PROTEIN KINASE SIGNALING<br/>[FR] NOUVEAUX MODULATEURS DE LA SIGNALISATION DE PROTÉINES KINASES
  申请人：NOVOTYR THERAPEUTICS LTD

  公开号：WO2009147682A1

  公开（公告）日：2009-12-10

  The present invention provides new tyrphostin derivatives acting as protein kinase (PK) and receptor kinase (RK) signaling modulators. The invention further provides methods of their preparation, pharmaceutical compositions including such compounds, and methods of using these compounds and compositions, especially as chemotherapeutic agents for preventions and treatments of PK and RK related disorders such as metabolic, inflammatory, fibrotic, and cell proliferative disorders, in particular cancer.

  本发明提供了新的酪氨酸激酶抑制剂衍生物，可作为蛋白激酶（PK）和受体激酶（RK）信号调节剂。该发明还提供了它们的制备方法，包括这些化合物的药物组合物，以及使用这些化合物和组合物的方法，特别是作为化疗药物，用于预防和治疗PK和RK相关疾病，如代谢性、炎症性、纤维化和细胞增殖性疾病，特别是癌症。
• Therapeutic agent for Parkinson's disease
  申请人：Kyowa Hakko Kogyo Co., Ltd.

  公开号：US05484920A1

  公开（公告）日：1996-01-16

  Agents for the treatment of Parkinson's disease contain, as an active ingredient, a xanthine derivative or a pharmaceutically acceptable salt thereof. The xanthine derivative is represented by the formula: ##STR1## in which R.sup.1, R.sup.2 are R.sup.3 are independently hydrogen, lower alkyl, lower alkenyl, or lower alkynyl; and R.sup.4 represents cycloalkyl, --(CH.sub.2).sub.n --R.sup.5 (in which R.sup.5 represents substituted or unsubstituted aryl or a substituted or unsubstituted heterocyclic group; and n is an integer of 0 to 4), or ##STR2## in which Y.sup.1 and Y.sup.2 represent independently hydrogen, halogen, or lower alkyl; and Z represents substituted or unsubstituted aryl, ##STR3## in which R.sup.6 represents hydrogen, hydroxy, lower alkyl, lower alkoxy, halogen, nitro, or amino; and m represents an integer of 1 to 4, or a substituted or unsubstituted heterocyclic group; and X.sup.1 and X.sup.2 represent independently O or S.

  帕金森病的治疗剂含有黄嘌呤衍生物或其药学上可接受的盐作为活性成分。黄嘌呤衍生物由以下式子表示：##STR1## 其中R.sup.1、R.sup.2和R.sup.3分别表示氢、低碳基、低烯基或低炔基；而R.sup.4表示环烷基、--(CH.sub.2).sub.n --R.sup.5（其中R.sup.5表示取代或未取代的芳基或取代或未取代的杂环基；n为0到4的整数），或##STR2## 其中Y.sup.1和Y.sup.2分别表示氢、卤素或低碳基；而Z表示取代或未取代的芳基，##STR3## 其中R.sup.6表示氢、羟基、低碳基、低烷氧基、卤素、硝基或氨基；m表示1到4的整数，或取代或未取代的杂环基；而X.sup.1和X.sup.2分别表示氧或硫。
• Antidepressants
  申请人：Kyowa Hakko Kogyo Co., Ltd.

  公开号：US05543415A1

  公开（公告）日：1996-08-06

  The present invention relates to an antidepressant containing as an active ingredient a xanthine derivative or a pharmaceutically acceptable salt thereof, the xanthine derivative being represented by Formula (I) : ##STR1## in which R.sup.1, R.sup.2, and R.sup.3 represent independently hydrogen, lower alkyl, lower alkenyl; R.sup.4 represents cycloalkyl, --(CH.sub.2).sub.n --R.sup.5 (in which R.sup.5 represents substituted or unsubstituted aryl or a substituted or unsubstituted heterocyclic group; and n is an integer of 0 to 4), or ##STR2## (in which Y.sup.1 and Y.sup.2 represent independently hydrogen, halogen or lower alkyl; and Z represents substituted or unsubstituted aryl, ##STR3## (in which R.sup.6 represents hydrogen, hydroxy, lower alkyl, lower alkoxy, halogen, nitro, or amino; and m represents an integer of 1 to 3), or a substituted or unsubstituted heterocyclic group); and X.sup.1 and X.sup.2 represent independently O or S.

  本发明涉及一种抗抑郁剂，其活性成分为黄嘌呤衍生物或其药学上可接受的盐，该黄嘌呤衍生物由式(I)表示： ##STR1## 其中R.sup.1，R.sup.2和R.sup.3分别独立表示氢，低烷基，低烯基；R.sup.4表示环烷基，--(CH.sub.2).sub.n --R.sup.5（其中R.sup.5表示取代或未取代的芳基或取代或未取代的杂环基；n为0至4的整数），或##STR2##（其中Y.sup.1和Y.sup.2分别独立表示氢，卤素或低烷基；Z表示取代或未取代的芳基，##STR3##（其中R.sup.6表示氢，羟基，低烷基，低烷氧基，卤素，硝基或氨基；m表示1至3的整数），或取代或未取代的杂环基）；X.sup.1和X.sup.2分别独立表示O或S。
• Isoquinoline aminopyrazole derivatives
  申请人：Chen Li

  公开号：US20070179151A1

  公开（公告）日：2007-08-02

  The present invention relates to the compounds of formula I: their pharmaceutically acceptable salts or esters, enantiomeric forms, diastereoisomers and racemates, the preparation of such compounds, pharmaceutical compositions containing them and their manufacture, as well as the use of such compounds in the control or prevention of illnesses such as cancer.

  本发明涉及式I的化合物：其药学上可接受的盐或酯，对映体形式，非对映异构体和外消旋体，以及制备这些化合物，含有它们的制药组合物和其制造，以及在控制或预防癌症等疾病中使用这些化合物的用途。