2,3-二氢-1,4-苯并二氧-5-甲醛 | 29668-43-7

• 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 - 苯并二恶烷
• 中文名称: 2,3-二氢-1,4-苯并二氧-5-甲醛
• 英文名称: 2,3-dihydro-benzo[1,4]dioxine-5-carbaldehyde
• 英文别名: 2,3-dihydrobenzo[b][1,4]dioxine-5-carbaldehyde；2,3-dihydrobenzo[b][1,4]dioxin-5-carbaldehyde；2,3-dihydro-1,4-benzodioxine-5-carbaldehyde；5-formyl-2,3-dihydro-1,4-benzodioxin
• CAS: 29668-43-7
• 化学式: C₉H₈O₃
• mdl: MFCD00239451
• 分子量: 164.161
• InChiKey: BJXUCBAQZJITKD-UHFFFAOYSA-N

物化性质

• 熔点：
  62 °C
• 沸点：
  283.6±29.0 °C(Predicted)
• 密度：
  1.262±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P264,P273,P280,P305+P351+P338,P337+P313,P501
• 危险性描述：
  H319,H412
• 储存条件：
  2-8°C

SDS

Name:	2 3-Dihydro-1 4-benzodioxine-5-carbaldehyde Material Safety Data Sheet
Synonym:	None Known
CAS:	29668-43-7

Section 1 - Chemical Product MSDS Name:2 3-Dihydro-1 4-benzodioxine-5-carbaldehyde Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
29668-43-7	2,3-Dihydro-1,4-benzodioxine-5-carbald		unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
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# 29668-43-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 59 - 62 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: C9H8O3
Molecular Weight: 164.16

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 29668-43-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3-Dihydro-1,4-benzodioxine-5-carbaldehyde - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 29668-43-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 29668-43-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 29668-43-7 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：

  2,3-二氢-1,4-苯并二氧-5-甲醛 在 戴斯-马丁氧化剂 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 19.0h， 生成 1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)ethanone
  参考文献：
  名称：

  靶向弓形虫钙依赖性蛋白激酶1的新型高效咪唑并[1,2- b ]哒嗪的开发

  摘要：

  使用基于结构的设计方法，我们开发了一系列新的咪唑并[1,2- b ]哒嗪类药物，靶向弓形虫的钙依赖性蛋白激酶-1（CDPK1）。由此合成了二十种衍生物。结构活性关系和对接研究证实了这些抑制剂在Tg CDPK1的ATP结合口袋中的结合模式。然后鉴定了两种先导化合物（16a和16f），它们能够在低纳摩尔浓度下阻断Tg CDPK1的酶促活性，并且对一组哺乳动物激酶具有良好的选择性。这些抑制剂的潜力已在体外T上得到证实。刚地生长，EC 50值分别为100 nM和70 nM。这些最佳候选物还显示出对哺乳动物细胞的低毒性，并被选择用于急性弓形虫病小鼠模型的进一步体内研究。

  DOI：

  10.1016/j.ejmech.2015.10.004
• 作为产物：
  描述：

  2,3-二羟基苯甲醛 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以67 %的产率得到2,3-二氢-1,4-苯并二氧-5-甲醛
  参考文献：
  名称：

  发现 2,3-二氢[1,4]二恶英[2,3-g]苯并呋喃衍生物作为蛋白酶激活受体 4 (PAR4) 拮抗剂，具有有效的抗血小板聚集活性和低出血倾向

  摘要：

  动脉栓塞性疾病患者从抗血小板治疗中获益匪浅。然而，抗血小板药物的出血风险也不容忽视。在此，我们描述了 2,3-二氢[1,4]二恶英[2,3- g ]苯并呋喃化合物作为新型 PAR4 拮抗剂的发现。值得注意的是，化学型为苯氧基亚甲基在 2,3-二氢-1,4-二恶英环上取代的异构体36和37表现出有效的体外抗血小板活性（ 36的 IC 50 = 26.13 nM， 37的 IC 50 = 14.26 nM），并且显着改善人肝微粒体的代谢稳定性（BMS-986120 36时T 1/2 = 97.6 分钟，11.1 分钟）。 36还表现出良好的口服 PK 特征（小鼠： T 1/2 = 7.32 h 和F = 45.11%）。两者在浓度为 6 和 12 mg/kg 时均表现出有效的体外抗血小板活性，对凝血系统没有影响且出血倾向低。我们的工作将促进新型 PAR4 拮抗剂的开发，作为动脉栓塞更安全的治疗选择。

  DOI：

  10.1021/acs.jmedchem.3c02099
• 作为试剂：
  描述：

  2,3-二氢-1,4-苯并二噁英-5-甲醇 在 manganese dioxide 、 二氧化锰 silica gel 、 乙酸乙酯 、 hexanes 、 2,3-二氢-1,4-苯并二氧-5-甲醛 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以hexanes to give 2,3-dihydro-benzo[1,4]dioxine-5-carbaldehyde (Intermediate A2) 2.6 g (88%)的产率得到2,3-二氢-1,4-苯并二氧-5-甲醛
  参考文献：
  名称：

  4-(CONDENSED CYCLICMETHYL)-IMIDAZOLE-2-THIONES ACTING AS ALPHA2 ADRENERGIC AGONISTS

  摘要：

  式1的化合物，其中变量的含义在规范中定义，是alpha2肾上腺素受体的激动剂。本公开的几种化合物是特异性或选择性地作用于alpha2B和/或alpha2C肾上腺素受体，而不是alpha2A肾上腺素受体。此外，一些所述的化合物没有或只有极小的心血管和/或镇静作用。式1的化合物可用作哺乳动物，包括人类的药物，用于治疗对alpha2肾上腺素受体激动剂有反应的疾病和/或缓解条件。没有明显心血管和/或镇静作用的式1的化合物可用于治疗疼痛和其他具有最小副作用的疾病。

  公开号：

  US20090176828A1

文献信息

• [EN] 3,4-DIHYDROPYRIMIDINE TRPA1 ANTAGONISTS<br/>[FR] ANTAGONISTES DES TRPA1 CONSTITUÉS PAR DES 3,4-DIHYDROPYRIMIDINES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2009147079A1

  公开（公告）日：2009-12-10

  The present invention is related to novel 3,4-dihydropyrimidine compounds of formula (I) having TRPA1 receptor antagonistic properties, pharmaceutical compositions comprising these compounds, chemical processes for preparing these compounds and their use in the treatment of diseases linked to the modulation of the TRPA1 receptors in animals, in particular humans.

  本发明涉及具有TRPA1受体拮抗性质的新型3,4-二氢嘧啶化合物（I）的药物组合物，包括这些化合物的化学制备过程以及它们在治疗与动物中TRPA1受体调节相关的疾病，特别是人类中的用途。
• 6-O-SUBSTITUTED BENZOXAZOLE AND BENZOTHIAZOLE COMPOUNDS AND METHODS OF INHIBITING CSF-1R SIGNALING
  申请人：Sutton C James

  公开号：US20080045528A1

  公开（公告）日：2008-02-21

  Benzoxazole and benzothiazole compounds and the stereoisomers, tautomers, solvates, oxides, esters, and prodrugs thereof and pharmaceutically acceptable salts thereof are disclosed. Compositions of the compounds, either alone or in combination with at least one additional therapeutic agent, with a pharmaceutically acceptable carrier, and uses of the compounds, either alone or in combination with at least one additional therapeutic agent are also disclosed. The embodiments are useful for inhibiting cellular proliferation, inhibiting the growth and/or metathesis of tumors, treating or preventing cancer, treating or preventing degenerating bone diseases such as rheumatoid arthritis, and/or inhibiting molecules such as CSF-1R.

  苯并噁唑和苯并噻唑化合物及其立体异构体、互变异构体、溶剂合物、氧化物、酯类和前药以及其药学上可接受的盐已被披露。所述化合物的组合物，无论是单独使用还是与至少一种额外治疗剂组合，并与药学上可接受的载体一起使用的用途也已被披露。这些实施例可用于抑制细胞增殖，抑制肿瘤的生长和/或交换反应，治疗或预防癌症，治疗或预防类风湿性关节炎等退行性骨病，以及/或抑制CSF-1R等分子。
• Calcium antagonist
  申请人：Laboratorios Delagrange

  公开号：US04722931A1

  公开（公告）日：1988-02-02

  The invention concerns a compound of the formula ##STR1## and salts thereof resulting from addition with pharmaceutically acceptable mineral or organic acid, wherein R is an alkylenedioxy group substituted at the 2',3'-position, and R.sub.1 and R.sub.2 are selected from the group consisting of a linear or branched alkyl having 1-4 carbon atoms, a methoxyethyl, or a 2-pyridyl methyl group. The compounds of the present invention are useful in relaxing cardiac or smooth muscle.

  本发明涉及一种具有以下化学式的化合物及其通过与药物上可接受的矿物酸或有机酸添加得到的盐：##STR1##，其中R是2',3'-位置上取代的亚烷基二氧基团，而R.sub.1和R.sub.2是从以下组中选择：具有1-4个碳原子的直链或支链烷基、甲氧基乙基或2-吡啶甲基基团。本发明的化合物在放松心肌或平滑肌方面是有用的。
• Substituted hydantoins
  申请人：Goodnow, Alan Robert

  公开号：US20060063814A1

  公开（公告）日：2006-03-23

  The present invention relates to compounds of the formula which are useful in treating diseases characterized by the hyperactivity of MEK. Accordingly the compounds are useful in the treatment of diseases, such as, cancer, cognative and CNS disorders and inflammatory/autoimmune diseases.

  本发明涉及以下公式的化合物，这些化合物在治疗以MEK高活性为特征的疾病方面具有用途。因此，这些化合物在治疗癌症、认知和中枢神经系统疾病以及炎症/自身免疫疾病等疾病方面具有用途。
• [EN] BCL-2 INHIBITOR<br/>[FR] INHIBITEUR DE BCL -2
  申请人：BEIGENE LTD

  公开号：WO2021208963A1

  公开（公告）日：2021-10-21

  Disclosed herein is a compound of Formula (I) for inhibiting both Bcl-2 wild type and mutated Bcl-2, in particular, Bcl-2 G101V and D103Y, and a method of using the compound disclosed herein for treating dysregulated apoptotic diseases.

  本文披露了一种用于抑制Bcl-2野生型和突变型Bcl-2（特别是Bcl-2 G101V和D103Y）的化合物（I）以及使用本文披露的该化合物治疗失调的凋亡性疾病的方法。