4-氯-5,6-二氢吡啶并[3,4-d]嘧啶-7(8h)-羧酸叔丁酯 | 1053656-57-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 中文名称: 4-氯-5,6-二氢吡啶并[3,4-d]嘧啶-7(8h)-羧酸叔丁酯
• 中文别名: 5-氯--1H-吡咯并[3,2-B]吡啶-2-甲酸乙酯；4-氯-5,6-二氢吡咯并[3,2-D]吡啶-7-甲酸叔丁酯；4-氯-5,6-二氢吡咯并[3,4-d]嘧啶-7(8H)-甲酸叔丁酯
• 英文名称: tert-butyl 4-chloro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
• 英文别名: tert-butyl 4-chloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate；4-chloro-5,8-dihydro-6H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester；tert-butyl 4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate；tert-butyl 4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• CAS: 1053656-57-7
• 化学式: C₁₂H₁₆ClN₃O₂
• 分子量: 269.731
• InChiKey: XYHXUYOSXZHUSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  55.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 4-chloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8h)-carboxylate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: tert-Butyl 4-chloro-5,6-dihydropyrido[3,4-d]pyrimidine-7(8h)-carboxylate
CAS number: 1053656-57-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C12H16ClN3O2
Molecular weight: 269.7

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯-5,6-二氢吡啶并[3,4-d]嘧啶-7(8h)-羧酸叔丁酯 在 cesium fluoride 作用下， 以 二甲基亚砜 为溶剂， 反应 3.0h， 以37%的产率得到tert-butyl 4-fluoro-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
  参考文献：
  名称：

  [EN] SUBSTITUTED FURANOPYRIMIDINE COMPOUNDS AS PDE1 INHIBITORS
  [FR] COMPOSÉS FURANOPYRIMIDINE SUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE PDE1

  摘要：

  化学实体的呋喃嘧啶替代物的化学结构如下（I）：其中Ra具有以下所述的任何值，并含有此类化学实体的组合物；制备它们的方法；以及它们在广泛应用中的使用，包括代谢和反应动力学研究；检测和成像技术；放射性治疗；调节和治疗由PDE1活性或多巴胺信号传导介导的疾病；治疗神经系统疾病，中枢神经系统疾病，痴呆症，神经退行性疾病和依赖创伤的功能丧失；治疗中风，包括中风康复期间的认知和运动缺陷；促进神经保护和神经恢复；增强认知和运动训练的效率，包括动物技能训练方案；以及治疗周围疾病，包括心血管，肾脏，血液，胃肠，肝脏，癌症，生育和代谢性疾病。

  公开号：

  WO2019104285A1
• 作为产物：
  描述：

  7-苄基-5,6,7,8-四氢吡啶并[3,4-d]嘧啶-4(3H)-酮 在 四氯化碳 、 palladium 10% on activated carbon 、 氢气 、 三苯基膦 作用下， 以 甲醇 、 1,2-二氯乙烷 为溶剂， 70.0 ℃ 、500.01 kPa 条件下， 反应 1.0h， 生成 4-氯-5,6-二氢吡啶并[3,4-d]嘧啶-7(8h)-羧酸叔丁酯
  参考文献：
  名称：

  ANTI-ANGIOGENESIS COMPOUND, INTERMEDIATE AND USE THEREOF

  摘要：

  本发明揭示了一种以化学式I表示的抗异常血管生成增殖化合物、其用途和中间体。该化合物对异常血管生成的增殖具有良好效果，其活性是通过抑制VEGFR2而产生的。该化合物可用于治疗由血管生成和蛋白激酶（如VEGFR2、FGFR2等）的异常引起的疾病，如湿性黄斑变性、炎症、恶性肿瘤等。

  公开号：

  US20160075708A1

文献信息

• [EN] KRAS G12C INHIBITORS<br/>[FR] INHIBITEURS DE KRAS G12C
  申请人：MIRATI THERAPEUTICS INC

  公开号：WO2017201161A1

  公开（公告）日：2017-11-23

  The present invention relates to compounds that inhibit KRas G12C. In particular, the present invention relates to compounds that irreversibly inhibit the activity of KRas G12C, pharmaceutical compositions comprising the compounds and methods of use therefor.

  本发明涉及抑制KRas G12C的化合物。特别是，本发明涉及不可逆地抑制KRas G12C活性的化合物，包括含有这些化合物的药物组合物及其使用方法。
• KRAS G12C INHIBITORS
  申请人：Mirati Therapeutics, Inc.

  公开号：US20190144444A1

  公开（公告）日：2019-05-16

  The present invention relates to compounds that inhibit KRas G12C. In particular, the present invention relates to compounds that irreversibly inhibit the activity of KRas G12C, pharmaceutical compositions comprising the compounds and methods of use therefor.

  本发明涉及抑制KRas G12C的化合物。特别地，本发明涉及不可逆抑制KRas G12C活性的化合物、包含这些化合物的药物组合物及其使用方法。
• [EN] SULFAMIDE SODIUM CHANNEL INHIBITORS<br/>[FR] INHIBITEURS SULFAMIDES DES CANAUX DE SODIUM
  申请人：AMGEN INC

  公开号：WO2013134518A1

  公开（公告）日：2013-09-12

  The present invention provides compounds of Formula I, or pharmaceutically acceptable salts thereof, that are inhibitors of voltage-gated sodium channels, in particular Nav 1.7. The compounds are useful for the treatment of diseases treatable by inhibition of sodium channels such as pain disorders. Also provided are pharmaceutical compositions containing compounds of the present invention.

  本发明提供了式I的化合物或其药学上可接受的盐，这些化合物是电压门控钠通道的抑制剂，特别是Nav 1.7。这些化合物对于治疗通过抑制钠通道可治疗的疾病，如疼痛障碍，是有用的。还提供了含有本发明化合物的药物组合物。
• [EN] SULFONAMIDES AS INHIBITORS OF BCL-2 FAMILY PROTEINS FOR THE TREATMENT OF CANCER<br/>[FR] SULFAMIDES UTILISÉS COMME INHIBITEURS DES PROTÉINES DE LA FAMILLE DE BCL-2 DANS LE TRAITEMENT DU CANCER
  申请人：NOVARTIS AG

  公开号：WO2011029842A1

  公开（公告）日：2011-03-17

  The present invention includes novel compound and methods of treating a disease or disorder by antagonizing Bcl-2 family proteins, particularly compounds of Formula (I) or pharmaceutically acceptable salt thereof, as well as methods of treating a disease, disorder, or syndrome associated with Bcl-2 inhibition, particularly hyperproliferative diseases. The present invention also includes pharmaceutical compositions including compounds of formula (I) and pharmaceutically acceptable salts thereof.

  本发明涉及一种新型化合物和通过拮抗Bcl-2家族蛋白治疗疾病或紊乱的方法，特别是公式(I)的化合物或其药用盐，以及治疗与Bcl-2抑制相关的疾病、紊乱或综合征的方法，特别是高增殖性疾病。本发明还包括包括公式(I)的化合物和其药用盐的药物组合物。
• PYRIDAZINONES AND METHODS OF USE THEREOF
  申请人：Goldfinch Bio, Inc.

  公开号：US20200102301A1

  公开（公告）日：2020-04-02

  Disclosed are compounds according to Formula (I), and related pharmaceutical compositions. Also disclosed are therapeutic methods, e.g., of treating kidney diseases, using the compounds of Formula (I).

  根据公式(I)揭示了化合物，以及相关的药物组合物。还揭示了治疗方法，例如使用公式(I)的化合物治疗肾脏疾病。