1,3-二氯-7-氟异喹啉 | 941294-25-3

• 物质功能分类: 医药中间体 - 喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 中文名称: 1,3-二氯-7-氟异喹啉
• 中文别名: 7-氟-1.3-二氯异喹啉
• 英文名称: 1,3-dichloro-7-fluoroisoquinoline
• CAS: 941294-25-3
• 化学式: C₉H₄Cl₂FN
• mdl: MFCD09763685
• 分子量: 216.042
• InChiKey: RPCBWABYLPCEQX-UHFFFAOYSA-N

物化性质

• 沸点：
  332.3±37.0 °C(Predicted)
• 密度：
  1.491±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  13
• 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：
  12.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 1,3-Dichloro-7-fluoroisoquinoline
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 1,3-Dichloro-7-fluoroisoquinoline
CAS number: 941294-25-3

---

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.

---

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.

---

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.

---

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, refrigerated.
Storage:

---

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.

---

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: C9H4Cl2FN
Molecular weight: 216.0

---

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, hydrogen fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3-二氯-7-氟异喹啉 在 2,6-二甲基吡啶 、 盐酸 、 四(三苯基膦)钯 、 sodium hydride 、 一水合肼 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 (S)-3-(1-((1-acryloylpyrrolidin-3-yl)oxy)-7-fluoroisoquinolin-3-yl)-1H-1,2,4-triazol-5(4H)-one
  参考文献：
  名称：

  US2014/256734

  摘要：

  公开号：
• 作为产物：
  描述：

  6-氟-1-茚酮 在 盐酸 、 五氯化磷 、 三氯氧磷 、 亚硝酸异戊酯 作用下， 以 1,4-二氧六环 、 乙醚 为溶剂， 反应 3.0h， 生成 1,3-二氯-7-氟异喹啉
  参考文献：
  名称：

  [EN] GLYCOLATE OXIDASE INHIBITORS FOR THE TREATMENT OF DISEASE
  [FR] INHIBITEURS DE GLYCOLATE OXYDASE POUR LE TRAITEMENT D'UNE MALADIE

  摘要：

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与甘氧酸代谢缺陷相关的疾病或紊乱的方法，例如与甘氧酸氧化酶（GO）或草酸代谢变化相关的疾病或紊乱。这些疾病或紊乱包括与产生过多草酸相关的甘氧酸代谢紊乱，例如原发性高草酸尿症。

  公开号：

  WO2020257487A1

文献信息

• NOVEL THIENOPYRROLE COMPOUNDS
  申请人：Wishart Neil

  公开号：US20110152243A1

  公开（公告）日：2011-06-23

  The invention provides a compound of Formula (I) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological and oncological conditions.

  该发明提供了公式（I）的化合物，包括药用盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此处定义。该发明的化合物可用于治疗免疫和肿瘤疾病。
• Enhancing Effects of Salt Formation on Catalytic Activity and Enantioselectivity for Asymmetric Hydrogenation of Isoquinolinium Salts by Dinuclear Halide-Bridged Iridium Complexes Bearing Chiral Diphosphine Ligands
  作者：Yusuke Kita、Kenta Yamaji、Kosuke Higashida、Kandula Sathaiah、Atuhiro Iimuro、Kazushi Mashima

  DOI：10.1002/chem.201405408

  日期：2015.1.26

  Asymmetric hydrogenation of 1‐ and 3‐substituted and 1,3‐disubstituted isoquinolinium chlorides using triply halide‐bridged dinuclear iridium complexes [Ir(H)(diphosphine)}2(μ‐Cl)3]Cl has been achieved by the strategy of HCl salt formation of isoquinolines to afford the corresponding chiral 1,2,3,4‐tetrahydroisoquinolines (THIQs) in high yields and with excellent enantioselectivities after simple

  该策略已实现了使用三卤化物桥联的双核铱络合物[Ir（H）（diphosphine）} 2（μ-Cl）3 ] Cl的1和3,3和1,3和2,3取代的异喹啉氯化物的不对称氢化。简单的基础操作后，即可高产率获得异氰酸喹啉盐酸盐，从而获得相应的手性1,2,3,4-四氢异喹啉（THIQs），并具有出色的对映选择性。已通过时程实验研究了成盐的影响，结果表明，异喹啉氯化物的生成明显阻止了无催化活性的无核二氢三氢化物配合物的形成，这在无盐异喹啉底物的催化还原中很容易产生。基于机械调查，包括1 H和31 P 1 H} NMR研究以及几种中间体的分离和表征，阐明了异喹啉氯化物的氯阴离子的功能，这使我们能够提出一种新的涉及氯阴离子配位的外球机理底物形成二氢化铱物质，以及氯化物配体和底物盐的N-H质子之间的氢键。
• Pyridinyl and fused pyridinyl triazolone derivatives
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US09402841B2

  公开（公告）日：2016-08-02

  Disclosed are compounds of Formula 1, or pharmaceutically acceptable salts thereof, wherein R1, R2, R3, and R4 are defined in the specification. This disclosure also relates to materials and methods for preparing compounds of Formula 1, to pharmaceutical compositions which contain them, and to their use for treating Type I hypersensitivity reactions, autoimmune diseases, inflammatory disorders, cancer, non-malignant proliferative disorders, and other conditions associated with BTK.

  公开了公式1的化合物，或其药学上可接受的盐，其中R1，R2，R3和R4在说明书中定义。本公开还涉及制备公式1的化合物的材料和方法，包含它们的制药组合物以及它们用于治疗I型超敏反应、自身免疫性疾病、炎症性疾病、癌症、非恶性增生性疾病和与BTK相关的其他疾病的用途。
• [EN] SMALL MOLECULE INHIBITORS OF KRAS G12D MUTANT<br/>[FR] INHIBITEURS À PETITES MOLÉCULES DE MUTANT DE KRAS G12D
  申请人：MERCK SHARP & DOHME

  公开号：WO2022221739A1

  公开（公告）日：2022-10-20

  Compounds or their pharmaceutically acceptable salts can inhibit the G12D mutant of Kirsten rat sarcoma (KRAS) protein and are expected to have utility as therapeutic agents, for example, for treating cancer. The disclosure also provides pharmaceutical compositions which comprise compounds disclosed herein or pharmaceutically acceptable salts thereof. The disclosure also relates to methods for use of the compounds or their pharmaceutically acceptable salts in the therapy and prophylaxis of cancer and for preparing pharmaceuticals for this purpose.

  化合物或其药学上可接受的盐可以抑制Kirsten大鼠肉瘤（KRAS）蛋白的G12D突变，并预计具有治疗剂的效用，例如，用于治疗癌症。本公开还提供了包含此处披露的化合物或其药学上可接受的盐的制药组合物。本公开还涉及使用该化合物或其药学上可接受的盐在癌症治疗和预防以及为此目的制备制药的方法。
• QUINAZOLINE DERIVATIVES, COMPOSITIONS AND METHODS THEREOF
  申请人：ENSEM THERAPEUTICS, INC.

  公开号：WO2023244713A1

  公开（公告）日：2023-12-21

  The invention provides novel quinazoline derivatives, substituted at the C4 position with an unsubstituted or substituted, 3- to 10-membered monocyclic, bicyclic or bridged nitrogen heterocyclic ring moiety, that are shown to be potent and selective inhibitors of KRas, in particular KRas (G12D) and pharmaceutical compositions thereof and methods for treating diseases and disorders associated with or related to KRas activities, such as various types of cancer.

  本发明提供了新型喹唑啉衍生物，它们在 C4 位被未取代或取代的 3 至 10 元单环、双环或桥接氮杂环分子取代，被证明是 KRas（特别是 KRas (G12D)）的强效选择性抑制剂及其药物组合物和治疗与 KRas 活性相关或有关的疾病和紊乱（如各种癌症）的方法。