2-氯-4-甲氧基烟碱醛 | 905563-79-3

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-氯-4-甲氧基烟碱醛
• 中文别名: 2-氯-4-甲氧基烟醛；4-甲氧基-2-氯-吡啶-3-甲醛；2-氯-4-甲氧基吡啶-3-甲醛
• 英文名称: 2-chloro-4-methoxypyridine-3-carbaldehyde
• 英文别名: 2-Chloro-4-methoxynicotinaldehyde
• CAS: 905563-79-3
• 化学式: C₇H₆ClNO₂
• 分子量: 171.583
• InChiKey: BDKGCVNNWDEUKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Chloro-4-methoxypyridine-3-carbaldehyde
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Chloro-4-methoxypyridine-3-carbaldehyde
CAS number: 905563-79-3

---

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: C7H6ClNO2
Molecular weight: 171.6

---

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.

---

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：

  2-氯-4-甲氧基烟碱醛 在 potassium phosphate 、 dipotassium hydrogenphosphate 、 三甲基氯硅烷 、 锌 作用下， 以 四氢呋喃 、 1,2-二溴乙烷 为溶剂， 反应 19.75h， 生成 (S)-N-[(1R)-1-(2-chloro-4-methoxypyridin-3-yl)but-3-en-1-yl]-2-methylpropane-2-sulfmamide
  参考文献：
  名称：

  [EN] FUSED PENTACYCLIC IMIDAZOLE DERIVATIVES AS MODULATORS OF TNF ACTIVITY
  [FR] DÉRIVÉS D'IMIDAZOLE PENTACYCLIQUES CONDENSÉS UTILISÉS EN TANT QUE MODULATEURS DE L'ACTIVITÉ DU TNF

  摘要：

  一系列取代的融合五环苯并咪唑衍生物及其类似物，作为人类TNFα活性的有效调节剂，因此在治疗和/或预防各种人类疾病方面具有益处，包括自身免疫和炎症性疾病；神经和神经退行性疾病；疼痛和伤害感知性疾病；心血管疾病；代谢性疾病；眼部疾病；以及肿瘤性疾病。

  公开号：

  WO2017167993A1
• 作为产物：
  描述：

  2-氯-4-甲氧基吡啶 、 N,N-二甲基甲酰胺 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 2.5h， 以87%的产率得到2-氯-4-甲氧基烟碱醛
  参考文献：
  名称：

  一种2-氯-4-羟基吡啶-3-甲醛氢溴酸盐的合成方法

  摘要：

  本发明公开了一种2‑氯‑4‑羟基吡啶‑3‑甲醛氢溴酸盐的合成方法，属于有机化学合成领域。该方法为：将2‑氯‑4‑甲氧基吡啶‑3‑甲醛溶于有机溶剂中，在氮气保护下，与三溴化硼反应得到目标产物2‑氯‑4‑羟基吡啶‑3‑甲醛氢溴酸盐。其中，2‑氯‑4‑甲氧基吡啶‑3‑甲醛以2‑氯‑4‑甲氧基吡啶为原料自制合成得到。本方法合成操作简单，工艺路线简短，且得到的产物收率较高。

  公开号：

  CN111116460A

文献信息

• [EN] HETEROAROMATIC COMPOUNDS AND THEIR USE AS DOPAMINE D1 LIGANDS<br/>[FR] COMPOSÉS HÉTÉRO-AROMATIQUES ET LEUR UTILISATION EN TANT QUE LIGANDS D1 DE LA DOPAMINE
  申请人：PFIZER

  公开号：WO2014207601A1

  公开（公告）日：2014-12-31

  The present invention provides, in part, compounds of Formula (I) and pharmaceutically acceptable salts thereof; processes for the preparation of; intermediates used in the preparation of; and compositions containing such compounds or salts, and their uses for treating D1 -mediated (or D1 -associated) disorders including, e.g., schizophrenia (e.g., its cognitive and negative symptoms), cognitive impairment (e.g., cognitive impairment associated with schizophrenia, AD, PD, or pharmacotherapy therapy), age-related cognitive decline, dementia, and Parkinson's disease.

  本发明部分提供了Formula (I)的化合物及其药用盐；其制备方法；制备中使用的中间体；含有这种化合物或盐的组合物，以及它们用于治疗D1介导的（或与D1相关的）疾病，包括但不限于精神分裂症（例如，其认知和消极症状）、认知障碍（例如，与精神分裂症、阿尔茨海默病、帕金森病或药物治疗相关的认知障碍）、年龄相关的认知衰退、痴呆症和帕金森病。
• NOVEL OXAZOLIDINONE DERIVIATIVES
  申请人：Aissaoui Hamed

  公开号：US20120101111A1

  公开（公告）日：2012-04-26

  The present invention relates to oxazolidinone derivatives of formula (I) wherein Y, R 3 and R 4 are as described in the description, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as orexin receptor antagonists.

  本发明涉及式(I)的噁唑烷酮衍生物，其中Y、R3和R4如描述中所述，以及它们的制备方法，它们的药用盐，以及它们作为药物的用途，包括含有一个或多个式(I)化合物的药物组合物，特别是它们作为促进睡眠的药物受体拮抗剂的用途。
• [EN] 2-HYDROXYMETHYL-SUBSTITUTED OREXIN RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DES RÉCEPTEURS DE L'OREXINE SUBSTITUÉS PAR UN GROUPE 2-HYDROXYMÉTHYLE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014176144A1

  公开（公告）日：2014-10-30

  The present invention is directed to 2-hydroxymethyl compounds which are antagonists of orexin receptors. The present invention is also directed to uses of the compounds described herein in the potential treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The present invention is also directed to pharmaceutical compositions comprising these compounds. The present invention is also directed to uses of these pharmaceutical compositions in the prevention or treatment of such diseases in which orexin receptors are involved.

  本发明涉及对促觉醒素受体拮抗剂的2-羟甲基化合物。本发明还涉及所述化合物在潜在治疗或预防促觉醒素受体参与的神经学和精神疾病和疾病中的用途。本发明还涉及包含这些化合物的药物组合物。本发明还涉及这些药物组合物在预防或治疗促觉醒素受体参与的这类疾病中的用途。
• [EN] THIAZOLIDIN-4-ONE AND [1,3]-THIAZINAN-4-ONE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS<br/>[FR] COMPOSÉS THIAZOLIDIN-4-ONE ET [1,3]-THIAZINAN-4-ONE COMME ANTAGONISTES DES RÉCEPTEURS À L'ORÉXINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2010131191A1

  公开（公告）日：2010-11-18

  The present invention relates to thiazolidin-4-one and [1,3]-thiazinan-4-one compounds of formula (I) wherein X, Y, R3 and R4 are as described in the description, or pharmaceutically acceptable salts thereof, for the prevention or treatment of diseases related to the orexin system. The present invention also relates to novel thiazolidin-4-one compounds of formula (II) and their use as pharmaceuticals, pharmaceutical compositions containing one or more compounds of formula (II), and especially their use as orexin receptor antagonists.

  本发明涉及式(I)的噻唑啉-4-酮和[1,3]-噻唑烷-4-酮化合物，其中X、Y、R3和R4如描述中所述，或其药学上可接受的盐，用于预防或治疗与促进素系统相关的疾病。本发明还涉及式(II)的新型噻唑啉-4-酮化合物及其作为药物的用途，含有一个或多个式(II)化合物的制药组合物，尤其是它们作为促进素受体拮抗剂的用途。
• 1-(Piperidin-4- Yl)-1H-Indole Derivatives
  申请人：Suzuki Yuichi

  公开号：US20080119518A1

  公开（公告）日：2008-05-22

  The present invention provides a compound represented by the formula (1) or a pharmacologically acceptable salt thereof, or a hydrate thereof (provided that a compound in which all of R4a, R4b, and R4c are hydrogen atoms is excluded.): [wherein R1 represents a hydrogen atom, R2 represents a hydrogen atom, R3 represents the formula: wherein R4a, R4b, and R4c are the same as or different from each other and each represents a hydrogen atom, a C 1-6 alkyl group or a C 1-6 alkoxy group, etc.]

  本发明提供了一种由式(1)表示的化合物或其药学上可接受的盐，或其水合物（前提是排除所有R4a、R4b和R4c均为氢原子的化合物）：[其中R1表示氢原子，R2表示氢原子，R3表示式：其中R4a、R4b和R4c相同或不同，且每个表示氢原子、C1-6烷基或C1-6烷氧基等。]