5-氯-2-[(氯乙酰基)氨基]苯甲酸 | 14422-50-5

• 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: 5-氯-2-[(氯乙酰基)氨基]苯甲酸
• 英文名称: 1-Chloro-2-(2-carboxy-4-chlorophenyl)amino-2-oxoethane
• 英文别名: 5-chloro-2-[(chloroacetyl) amino] benzoic acid；5-chloro-N-(2-chloroacetyl)anthranilic acid；N-chloroacetyl-5-chloroanthranilic acid；PCM-0102127；5-chloro-2-[(chloroacetyl)amino]benzoic acid；5-Chlor-2-chlor-acetamino-benzoesaeure；5-chloro-2-[(2-chloroacetyl)amino]benzoic acid
• CAS: 14422-50-5
• 化学式: C₉H₇Cl₂NO₃
• mdl: MFCD00157380
• 分子量: 248.065
• InChiKey: SMIHPRXPZTUBDT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2924299090

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 5-Chloro-N-(2-chloroacetyl)anthranilic acid
CAS-No. : 14422-50-5
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin irritation (Category 2)
Serious eye damage (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to respiratory system and skin. Risk of serious damage to eyes.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H315 Causes skin irritation.
H318 Causes serious eye damage.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R37/38 Irritating to respiratory system and skin.
R41 Risk of serious damage to eyes.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S39 Wear eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C9H7Cl2NO3
Molecular Weight : 248,06 g/mol
Component Concentration
5-Chloro-N-(2-chloroacetyl)anthranilic acid
CAS-No. 14422-50-5 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 1,963
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
Prolonged or repeated exposure may cause allergic reactions in certain sensitive individuals. The
preceding data, or interpretation of data, was determined using Quantitative Structure Activity Relationship
(QSAR) modeling.
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes eye burns.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

---

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SECTION 15 - REGULATORY INFORMATION
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氯-2-[(氯乙酰基)氨基]苯甲酸 在 potassium carbonate 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 7.0h， 生成 6-chloro-3-[2-(dimethylamino)ethyl]-2-(morpholin-4-ylmethyl)quinazolin-4(3H)-one
  参考文献：
  名称：

  喹唑啉酮衍生物作为抗炎药的设计和合成：药效团建模和3D QSAR研究。

  摘要：

  合成了一系列36种新型取代的喹唑啉酮衍生物，并通过角叉菜胶诱导的爪炎症模型评价其抗炎活性。这些化合物抑制环氧合酶（COX-1和2）酶的能力已在体外确定。结果表明，喹唑啉酮衍生物对COX-2而不是COX-1具有选择性。在测试的喹唑啉酮衍生物中，与塞来昔布相比，化合物32对COX-2的抑制作用更好。为了阐明抗炎活性的结构见解，进行了药理学建模和3D QSAR研究。

  DOI：

  10.2174/1573406409666131128142843
• 作为产物：
  描述：

  氯乙酰氯 、 2-氨基-5-氯苯甲酸 在 吡啶 作用下， 以 甲苯 为溶剂， 反应 6.0h， 以75%的产率得到5-氯-2-[(氯乙酰基)氨基]苯甲酸
  参考文献：
  名称：

  喹唑啉酮衍生物作为抗炎药的设计和合成：药效团建模和3D QSAR研究。

  摘要：

  合成了一系列36种新型取代的喹唑啉酮衍生物，并通过角叉菜胶诱导的爪炎症模型评价其抗炎活性。这些化合物抑制环氧合酶（COX-1和2）酶的能力已在体外确定。结果表明，喹唑啉酮衍生物对COX-2而不是COX-1具有选择性。在测试的喹唑啉酮衍生物中，与塞来昔布相比，化合物32对COX-2的抑制作用更好。为了阐明抗炎活性的结构见解，进行了药理学建模和3D QSAR研究。

  DOI：

  10.2174/1573406409666131128142843

文献信息

• Plasminogen Activator Inhibitor-1 Inhibitor
  申请人：Miyata Toshio

  公开号：US20120022080A1

  公开（公告）日：2012-01-26

  The present invention provides a novel compound having plasminogen activator inhibitor-1 inhibitory activity, and an inhibitor of PAI-1 comprising the compound as an active ingredient. The present invention also provides a pharmaceutical composition having an inhibitory action on PAI-1 activity and being efficacious in the prevention and treatment of various diseases whose onset is associated with PAI-1 activity.

  本发明提供了一种具有纤溶酶原激活物抑制剂-1抑制活性的新化合物，以及包括该化合物作为活性成分的PAI-1抑制剂。本发明还提供了一种对PAI-1活性具有抑制作用且在预防和治疗与PAI-1活性相关的各种疾病方面有效的药物组合物。
• Substituted (2-oxo-1-benzimidazolinyl)-peperidines, process for their
  申请人：Bayer Aktiengesellschaft

  公开号：US05571921A1

  公开（公告）日：1996-11-05

  The present invention relates to substituted (2-oxo-1-benzimidazolinyl)-piperidines of the general formula (I) ##STR1## in which the substituents have the meaning indicated in the description, to processes for their preparation and to their use as antiretroviral agents.

  本发明涉及一般式（I）的取代（2-氧代-1-苯并咪唑啉基）-哌啶衍生物，其中取代基的含义如描述中所示，以及它们的制备方法和作为抗逆转录病毒药物的用途。
• Benzodiazepine-diones, a process for their production and their use as
  申请人：Bayer Aktiengesellschaft

  公开号：US04187306A1

  公开（公告）日：1980-02-05

  The invention covers compounds of the formula ##STR1## in which R.sup.1 and R.sup.5 each represents 0, 1, 2, 3 or 4 of the following substituents: alkyl, hydroxyl, acyloxy, alkoxy, nitro, amino, alkylamino, dialkylamino, acylamino, acylalkylamino, alkoxycarbonylamino, halogen, trifluoromethyl, cyano, carboxyl, alkoxycarbonyl, aminocarbonyl, alkylaminocarbonyl, dialkylaminocarbonyl, aminosulphonyl, alkylaminosulphonyl, dialkylaminoamino, R.sup.2 is hydrogen, optionally substituted alkyl, aralkyl or aryl or heterocyclo-alkyl, acyl or alkoxycarbonyl, and R.sup.3 and R.sup.4 are each hydrogen, or optionally substituted alkyl, aralkyl, aryl or hetero-aryl, are useful as medicaments which have an action on the central nervous system, in particular as, for example, tranquilizers and/or antiamnesics. Also included in the invention are methods for preparing said compounds, compositions containing them and methods for the use of said compounds and compositions.

  该发明涵盖了以下式子的化合物 ##STR1## 其中R.sup.1和R.sup.5分别代表以下取代基中的0、1、2、3或4个：烷基、羟基、酰氧基、烷氧基、硝基、氨基、烷基氨基、二烷基氨基、酰基氨基、酰基烷基氨基、烷氧羰基氨基、卤素、三氟甲基、氰基、羧基、烷氧羰基、氨基羰基、烷基氨基羰基、二烷基氨基羰基、氨基磺酰基、烷基氨基磺酰基、二烷基氨基氨基。R.sup.2为氢、可选取代的烷基、芳基烷基或芳基或杂环烷基、酰基或烷氧羰基，R.sup.3和R.sup.4分别为氢或可选取代的烷基、芳基烷基、芳基或杂环芳基。这些化合物作为药物对中枢神经系统有作用，尤其是作为镇静剂和/或抗遗忘药物。该发明还涵盖了制备这些化合物的方法、含有它们的组合物以及使用这些化合物和组合物的方法。
• Plasminogen activator inhibitor-1 inhibitor
  申请人：Miyata Toshio

  公开号：US08785473B2

  公开（公告）日：2014-07-22

  The present invention provides a novel compound having plasminogen activator inhibitor-1 inhibitory activity, and an inhibitor of PAI-1 comprising the compound as an active ingredient. The present invention also provides a pharmaceutical composition having an inhibitory action on PAI-1 activity and being efficacious in the prevention and treatment of various diseases whose onset is associated with PAI-1 activity.

  本发明提供了一种具有纤溶酶原激活剂抑制剂-1抑制活性的新化合物，以及以该化合物为活性成分的PAI-1抑制剂。本发明还提供了一种具有抑制PAI-1活性并在预防和治疗与PAI-1活性有关的各种疾病方面具有疗效的药物组合物。
• PLASMINOGEN ACTIVATOR INHIBITOR-1 INHIBITOR
  申请人：RENASCIENCE CO., LTD.

  公开号：US20140296256A1

  公开（公告）日：2014-10-02

  The present invention provides a novel compound having plasminogen activator inhibitor-1 inhibitory activity, and an inhibitor of PAI-1 comprising the compound as an active ingredient. The present invention also provides a pharmaceutical composition having an inhibitory action on PAI-1 activity and being efficacious in the prevention and treatment of various diseases whose onset is associated with PAI-1 activity.

  本发明提供了一种具有纤溶酶原激活抑制剂-1抑制活性的新型化合物，以及以该化合物为活性成分的PAI-1抑制剂。本发明还提供了一种具有抑制PAI-1活性并在预防和治疗与PAI-1活性相关的各种疾病方面具有疗效的药物组合物。