5,6-二甲氧基烟醛 | 52605-99-9

• 物质功能分类: 有机原料 - 醛类化合物
• 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: 5,6-二甲氧基烟醛
• 中文别名: 2,3-二甲氧基-5-醛基吡啶
• 英文名称: 5,6-dimethoxynicotinaldehyde
• 英文别名: 5,6-dimethoxypyridine-3-carbaldehyde
• CAS: 52605-99-9
• 化学式: C₈H₉NO₃
• mdl: MFCD11857649
• 分子量: 167.164
• InChiKey: BVQOHVMOURVZMO-UHFFFAOYSA-N

物化性质

• 沸点：
  277.8±35.0 °C(Predicted)
• 密度：
  1.174±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• WGK Germany：
  3
• 危险标志：
  GHS07
• 危险性描述：
  H302,H317
• 危险性防范说明：
  P280
• 海关编码：
  2933399090
• 储存条件：
  2-8°C，惰性气氛

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5,6-Dimethoxynicotinaldehyde
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: 5,6-Dimethoxynicotinaldehyde
CAS number: 52605-99-9

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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, refrigerated.
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: C8H9NO3
Molecular weight: 167.2

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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.

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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：

  5,6-二甲氧基烟醛 在 三乙基硅烷 、 三溴化硼 、 三氟乙酸 作用下， 以 乙醚 、 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 反应 35.0h， 生成 5-(4-fluorobenzyl)-3-hydroxypyridin-2(1H)-one
  参考文献：
  名称：

  [EN] HYDROXYPYRIDINONE-,HYDROXYPYRIMIDINONE-AND HYDROXYPYRIDAZINONE DRIVATIVES AND THEIR THERAPEUTIC APPLICATION
  [FR] HYDROXYPYRIDONES, HYDROXYPYRIMIDINONES ET HYDROXYPYRIDAZINONES THÉRAPEUTIQUES

  摘要：

  公开号：

  WO2014043252A3
• 作为产物：
  描述：

  5-溴-2,3-二甲氧基吡啶 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium osmate(VI) 、 potassium carbonate 、 N-甲基吗啉氧化物 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 为溶剂， 反应 2.5h， 生成 5,6-二甲氧基烟醛
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS USEFUL AS STING AGONISTS AND USES THEREOF
  [FR] NOUVEAUX COMPOSÉS UTILES EN TANT QU'AGONISTES STING ET LEURS UTILISATIONS

  摘要：

  提供了一般公式I、II、III、IV、V及其药学上可接受的盐的化合物，这些化合物可能作为诱导I型干扰素产生的诱导剂，特别是作为STING活性剂。还提供了这些化合物的合成、组成和用途。

  公开号：

  WO2022206725A1
• 作为试剂：
  描述：

  5,6-二甲氧基烟醛 、 4-(5-甲基-1,2,4-噁二唑)苯胺 、 三甲基氰硅烷 在 三氟甲烷磺酸镱水合物 5,6-二甲氧基烟醛 、 氮气 、 二氯甲烷 、 正庚烷 、 乙酸乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 14.5h， 以to give (5,6-dimethoxypyridin-3-yl)-[4-(5-methyl[1,2,4]oxadiazol-3-yl)phenylamino]acetonitrile (2.19 g) as a white solid的产率得到(5,6-Dimethoxypyridin-3-yl)-[4-(5-methyl[1,2,4]oxadiazol-3-yl)phenylamino]acetonitrile
  参考文献：
  名称：

  Triazolone derivatives

  摘要：

  以下一般式（1）所代表的化合物，其盐或水合物是一种新颖的化合物，用于治疗和/或预防与血栓形成相关的疾病，并且具有适当的物理化学稳定性，更加安全。[其中R1a，R1b，R1c和R1d分别独立地代表氢等; R2代表可选取代的苯基等; R3代表可选取代的C6-10芳基等; Z1和Z2分别独立地代表氢]

  公开号：

  US20080015199A1

文献信息

• D-AMINO ACID OXIDASE INHIBITORS AND THERAPEUTIC USES THEREOF
  申请人：Tsai Guochuan Emil

  公开号：US20190112289A1

  公开（公告）日：2019-04-18

  The present invention relates to compounds of Formula (I): or a pharmaceutically acceptable salt thereof, wherein: each of A, B, C, D, and E, independently, is C, N, N—H, O, S, or absent is a single bond or a double bond; each of X, Y, and Z, independently, is aryl, heteroaryl, aralkyl, H, or absent; each of L 1 and L 2 , independently, is a moiety selected from O, CH 2 , C═O, C 2-10 alkyl, C 2-10 alkenyl, C 2-10 alkynyl, —((CH 2 ) n —W)—, wherein n=0, 1, 2, 3, 4, or 5, and W is O or S, or absent; and when L 2 is absent, Z is aryl or heteroaryl fused with B C. Also provided in the present invention is a method for inhibiting, treating and/or reducing the risk of a neuropsychiatric disorder, comprising administering a subject in need a composition comprising a compound of Formula (I).

  本发明涉及以下式（I）的化合物： 或其药学上可接受的盐，其中：A、B、C、D 和 E 中的每一个独立地是 C、N、N—H、O、S 或不存在 是单键或双键；X、Y 和 Z 中的每一个独立地是芳基、杂环芳基、芳基烷基、H 或不存在；L 1 和 L 2 中的每一个独立地是从 O、CH 2 、C═O、C 2-10 烷基、C 2-10 烯基、C 2-10 炔基、—((CH 2 ) n —W)— 中选择的基团，其中 n=0、1、2、3、4 或 5，W 是 O 或 S，或不存在；当 L 2 不存在时，Z 是与 B 相融合的芳基或杂环芳基。本发明还提供了一种用于抑制、治疗和/或减少神经精神障碍风险的方法，包括向需要的受试者施用包含式（I）化合物的组合物。
• Synthesis and evaluation of analogues of the tuberculosis drug bedaquiline containing heterocyclic B-ring units
  作者：Peter J. Choi、Hamish S. Sutherland、Amy S.T. Tong、Adrian Blaser、Scott G. Franzblau、Christopher B. Cooper、Manisha U. Lotlikar、Anna M. Upton、Jerome Guillemont、Magali Motte、Laurence Queguiner、Koen Andries、Walter Van den Broeck、William A. Denny、Brian D. Palmer

  DOI：10.1016/j.bmcl.2017.10.042

  日期：2017.12

  bedaquiline where the phenyl B-unit was replaced with monocyclic heterocycles of widely differing lipophilicity (thiophenes, furans, pyridines) were synthesised and evaluated. While there was an expected broad positive correlation between lipophilicity and anti-TB activity, the 4-pyridyl derivatives appeared to have an additional contribution to antibacterial potency. The majority of the compounds were (desirably)

  合成并评估了苯达喹啉的类似物，其中苯B单元被亲脂性差异很大的单环杂环（噻吩，呋喃，吡啶）取代。虽然亲脂性和抗结核活性之间存在广泛的正相关关系，但4-吡啶基衍生物似乎对抗菌效力具有额外的贡献。与贝达喹啉相比，大多数化合物的极性更大（清除率更高），清除率更高，并显示出可接受的口服生物利用度，但其hERG耐受性的改善有限（且无法预测）。
• [EN] FSH RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR DE LA FSH
  申请人：MSD OSS BV

  公开号：WO2013041458A1

  公开（公告）日：2013-03-28

  The invention relates to FSH receptor antagonist according to general formula (I) or a pharmaceutically acceptable salt thereof and to a pharmaceutical composition containing the same. The compounds can be used for the treatment and prevention of endometriosis, for the treatment and prevention of pre-menopausal and peri-menopausal hormone-dependent breast cancer, for contraception, and for the treatment of uterine fibroids and other menstrual-related disorders.

  该发明涉及根据通式（I）或其药学上可接受的盐的FSH受体拮抗剂，以及含有该拮抗剂的药物组合物。这些化合物可用于治疗和预防子宫内膜异位症，治疗和预防绝经前和绝经期激素依赖性乳腺癌，避孕以及治疗子宫肌瘤和其他与月经有关的疾病。
• [EN] AZA-BENZOTHIOPHENE COMPOUNDS AS STING AGONISTS<br/>[FR] COMPOSÉS AZA-BENZOTHIOPHÈNES UTILISÉS EN TANT QU'AGONISTES DE STING
  申请人：MERCK SHARP & DOHME

  公开号：WO2019195063A1

  公开（公告）日：2019-10-10

  Compounds of general formula (I), and their pharmaceutically acceptable salts, wherein R1, R2, R3, R5, R6, R8, R9, A, X1, X2, and X3 are defined herein, that may be useful as inductors of type I interferon production, specifically as STING active agents, are provided. Also provided are compositions comprising such compounds, processes for the synthesis of such compounds, and to uses of such compounds, including administration of such compounds to induce immune response, to induce STING-dependent type I interferon production, and/or to treat a cell proliferation disorder, such as cancer.

  通用式(I)的化合物及其药用可接受的盐，其中R1、R2、R3、R5、R6、R8、R9、A、X1、X2和X3的定义如下，可能作为I型干扰素产生的诱导剂，具体作为STING活性剂提供。还提供包含这些化合物的组合物，合成这些化合物的过程，以及这些化合物的用途，包括将这些化合物用于诱导免疫反应，诱导STING依赖的I型干扰素产生，和/或治疗细胞增殖紊乱，如癌症。
• 5-(Hydroxypyridylalkyl)-4-pyrimidones
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04255428A1

  公开（公告）日：1981-03-10

  The compounds are substituted 2-amino-4-pyrimidones with a 5-(hydroxypyridylalkyl) substituent which are histamine H.sub.2 -antagonists. Two specific compounds are 2-[2-(3-bromo-2-pyridylmethylthio)ethylamino]-5-(2-hydroxy-4-pyridylmethyl )-4-pyrimidone and 2-[4-(3-methoxy-2-pyridyl)butylamino]-5-(2-hydroxy-4-pyridylmethyl)-4-pyri midone.

  这些化合物是具有5-(羟基吡啶基)取代基的2-氨基-4-嘧啶酮，是组胺H.sub.2-拮抗剂。两种特定的化合物是2-[2-(3-溴-2-吡啶甲硫基)乙基氨基]-5-(2-羟基-4-吡啶甲基)-4-嘧啶酮和2-[4-(3-甲氧基-2-吡啶基)丁基氨基]-5-(2-羟基-4-吡啶甲基)-4-嘧啶酮。