4-氯-1(2H)-酞嗪酮 | 2257-69-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 4-氯-1(2H)-酞嗪酮
• 中文别名: 4-氯-1(2H)-酞嗪酮,98；4-氯-1,2-二氢二氮杂萘-1-酮；1-氯酞嗪-4-酮；1-氯-3,4-二氢-4-酞嗪酮；4-氯-1(2H)-酞嗪酮,98%
• 英文名称: 1-chloro-4-phthalazinone
• 英文别名: 4-chlorophthalazin-1(2H)-one；4-chloro-2H-phthalazin-1-one
• CAS: 2257-69-4
• 化学式: C₈H₅ClN₂O
• mdl: MFCD00102192
• 分子量: 180.593
• InChiKey: QCKGMJDOJRNSMS-UHFFFAOYSA-N

物化性质

• 熔点：
  273 °C
• 密度：
  1.50±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  避免让氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Name:	4-Chloro-1 2-dihydrophthalazin-1-one 97% Material Safety Data Sheet
Synonym:	1-Chloro-4-phtalazinon
CAS:	2257-69-4

Section 1 - Chemical Product MSDS Name:4-Chloro-1 2-dihydrophthalazin-1-one 97% Material Safety Data Sheet
Synonym:1-Chloro-4-phtalazinon

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2257-69-4	4-Chloro-1,2-dihydrophthalazin-1-one	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# 2257-69-4: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 265 - 267 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: C8H5ClN2O
Molecular Weight: 181

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2257-69-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-1,2-dihydrophthalazin-1-one - 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# 2257-69-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2257-69-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2257-69-4 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(2H)-酞嗪酮 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 乙二醇 为溶剂， 反应 3.0h， 生成 2-amino-4-morpholinophthalazin-1(2H)-one
  参考文献：
  名称：

  POTASSIUM CHANNEL MODULATORS

  摘要：

  本文披露了式（I）的KCNQ钾通道调节剂，其中环G、R1和R2如规范中所定义。还描述了包含这些化合物的组合物；以及使用这些化合物和组合物治疗疾病和疾病的方法。

  公开号：

  US20120289500A1
• 作为产物：
  描述：

  2-(氯羰基)苯甲酸甲酯 在 吡啶 、 五氯化磷 、 硫酸 、 一水合肼 、 硝基苯 作用下， 生成 4-氯-1(2H)-酞嗪酮
  参考文献：
  名称：

  4.化学发光的有机化合物。第一部分。邻苯二甲酸的同构简单和复杂的酰肼以及邻苯二甲腈和异吲哚环的形成方式

  摘要：

  DOI：

  10.1039/jr9370000016
• 作为试剂：
  描述：

  potassium carbonate 、 1,4-二氯酞嗪 、 4-N-叔丁氧羰基-4-N-甲基氨基哌啶 、 水 在 二氯甲烷 、 Sodium sulfate-III 、 乙醚 、 4-氯-1(2H)-酞嗪酮 、 silica gel 、 正己烷 、 乙酸乙酯 作用下， 以 1-甲基吡咯烷 为溶剂， 反应 16.0h， 以to provide the title compound as a white solid (17.66 g, 37%)的产率得到tert-butyl 1-(4-chlorophthalazin-1-yl)piperidin-4-yl(methyl)carbamate
  参考文献：
  名称：

  Disubstituted phthalazine hedgehog pathway antagonists

  摘要：

  本发明提供了新型的1,4-二取代邻苯二酸嗪刺猬通路拮抗剂，可用于治疗癌症。

  公开号：

  US09000023B2

文献信息

• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HEPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2003099274A1

  公开（公告）日：2003-12-04

  Hepatitis C virus inhibitors are disclosed having the general formula:(I) wherein R1, R2, R3, R', B, Y and X are described in the description. Compositions comprising the compounds and methods for using the compounds toinhibit HCV are also disclosed.

  丙型肝炎病毒抑制剂公开了具有以下通式：其中R1、R2、R3、R'、B、Y和X在描述中有所描述。还公开了包含该化合物的组合物以及使用该化合物抑制HCV的方法。
• Hepatitis C virus inhibitors
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US09527885B2

  公开（公告）日：2016-12-27

  Hepatitis C virus inhibitors having the general formula (I) are disclosed. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.

  揭示了具有一般式（I）的丙型肝炎病毒抑制剂。还公开了包含这些化合物的组合物以及使用这些化合物抑制HCV的方法。
• [EN] PHTHALAZINE DERIVATIVES OF FORMULA (I) AS PCAF AND GCN5 INHIBITORS FOR USE IN THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS PHTALAZINE DE FORMULE (I) UTILISÉS COMME INHIBITEURS DE LA PCAF ET DE LA GCN5 DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DU CANCER
  申请人：GENENTECH INC

  公开号：WO2016036954A1

  公开（公告）日：2016-03-10

  The present invention relates to methods for treating PCAF and GCN5 mediated disorders using a compound of formula (I) or a pharmaceutically acceptable salt thereof: wherein ring A, R1, R3, R4, R5, and each Re have any of the values defined in the specification. Also included are novel compounds of Formula (I) and salts thereof, as well as pharmaceutical compositions comprising a compound of formula (I) or a pharmaceutically acceptable salt thereof.

  本发明涉及使用式(I)的化合物或其药学上可接受的盐治疗由PCAF和GCN5介导的疾病的方法：其中环A、R1、R3、R4、R5和每个Re具有规范中定义的任何值。还包括式(I)的新化合物及其盐，以及包含式(I)的化合物或其药学上可接受的盐的药物组合物。
• Hepatitis C Virus Inhibitors
  申请人：Hiebert Sheldon

  公开号：US20130115190A1

  公开（公告）日：2013-05-09

  Hepatitis C virus inhibitors having the general formula (I) are disclosed. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.

  丙型肝炎病毒抑制剂具有通式（I）如下。还公开了包含这些化合物的组合物以及使用这些化合物抑制HCV的方法。
• 一种奥拉帕尼的合成方法
  申请人：北京耀诚惠仁科技有限公司

  公开号：CN108129397B

  公开（公告）日：2020-11-06

  本发明公开了一种奥拉帕尼的合成方法，该方法以邻苯二甲酰肼为起始原料，通过与三氯氧磷反应生成1‑氯‑4‑羰基酞嗪，进而与2‑氟‑5‑溴甲基苯甲酸乙酯反应生成2‑氟‑5‑[(4‑羰基‑3,4‑二氢酞嗪‑1‑基)甲基]苯甲酸乙酯；然后水解，经酰化，与1‑(环丙基羰基)‑哌嗪缩合反应生成奥拉帕尼。本发明合成方法首次以邻苯二甲酰肼作为起始原料，原料易得，绿色环保；且采用了Neigishi偶联，使用有机金属进行反应，避免使用成本较高的儿萘酚硼烷，改用锌粉，降低了生产成本，路线总产率达到70.2％。本发明合成方法的反应路线较短，反应条件温和，适宜工业化大生产。