3,4-二氢-1，5-苯并二氧蒎-6-羧酸 | 66410-67-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,4-二氢-1，5-苯并二氧蒎-6-羧酸
• 中文别名: 3,4-二氢-2H-1,5-苯并二噁英-6-羧酸
• 英文名称: 3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
• 英文别名: 2H-3,4-dihydro-1,5-benzodioxepine-6-carboxylic acid
• CAS: 66410-67-1
• 化学式: C₁₀H₁₀O₄
• mdl: MFCD03783556
• 分子量: 194.187
• InChiKey: XUXFXVMZIJMUIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099

SDS

Name:	3 4-Dihydro-2H-1 5-benzodioxepine-6-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	66410-67-1

Section 1 - Chemical Product MSDS Name:3 4-Dihydro-2H-1 5-benzodioxepine-6-carboxylic acid 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
66410-67-1	3,4-Dihydro-2H-1,5-benzodioxepine-6-ca	97%	266-350-3

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

---

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

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.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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# 66410-67-1: Personal Protective Equipment Eyes: Not available.
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.

---

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: 67 - 69 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: C10H10O4
Molecular Weight: 194.19

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 66410-67-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dihydro-2H-1,5-benzodioxepine-6-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 66410-67-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 66410-67-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 66410-67-1 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,4-二氢-1，5-苯并二氧蒎-6-羧酸 生成 8-(氯磺酰基)-3,4-二氢-2H-苯并-1,5-二氧杂卓-6-羧酸
  参考文献：
  名称：

  FRANCESCHINI, JACQUELINE

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-二羟基苯甲酸甲酯 在 potassium carbonate 、 lithium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 3,4-二氢-1，5-苯并二氧蒎-6-羧酸
  参考文献：
  名称：

  2,3-二氢苯并[b][1,4]二恶英-5-甲酰胺和3-氧代-3,4-二氢苯并[b][1,4]恶嗪-8-甲酰胺衍生物作为PARP1抑制剂的合成。

  摘要：

  聚（ADP-核糖）聚合酶 1 (PARP1) 是一种广泛探索的抗癌药物靶点，在单链 DNA 断裂修复过程中发挥着重要作用。使用 PARP1-苯并咪唑-4-甲酰胺晶体结构和药效团模型对 Maybridge 小分子文库进行高通量虚拟筛选 (HTVS)，鉴定出 11 种化合物。使用重组 PARP1 酶测定法评估这些化合物，从而获得三种 PARP1 抑制剂：3 (IC 50 = 12 μM)、4 (IC 50 = 5.8 μM) 和10 (IC 50 = 0.88 μM)。化合物4(2,3-dihydro-1,4-benzodioxine-5-carboxamide) 被选为先导化合物，并对其进行了进一步的化学修饰，包括类似物合成和支架跳跃。这些努力导致了 ( Z )-2-(4-hydroxybenzylidene)-3-oxo-3,4-dihydro-2 H - benzo[ b ][1,4]o

  DOI：

  10.1016/j.bioorg.2020.104075

文献信息

• [EN] DISUBSTITUTED OCTAHY-DROPYRROLO [3,4-C] PYRROLES AS OREXIN RECEPTOR MODULATORS<br/>[FR] OCTAHYDROPYRROLO [3,4-C] PYRROLES DISUBSTITUÉS UTILISÉS COMME MODULATEURS DU RÉCEPTEUR DE L'OREXINE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2012145581A1

  公开（公告）日：2012-10-26

  Disubstituted octahydropyrrolo[3,4-c]pyrrole compounds are described, which are useful as orexin receptor modulators. Such compounds may be useful in pharmaceutical compositions and methods for the treatment of diseased states, disorders, and conditions mediated by orexin activity, such as insomnia.

  描述了二取代的八氢吡咯[3,4-c]吡咯化合物，这些化合物可用作促进睡眠素受体的调节剂。这些化合物可能在药物组合物和治疗由促进睡眠素活性介导的疾病状态、紊乱和病况的方法中有用，比如失眠。
• [EN] DISUBSTITUTED OCTAHY - DROPYRROLO [3,4-C] PYRROLES AS OREXIN RECEPTOR MODULATORS<br/>[FR] OCTAHYDROPYRROLO[3,4-C]PYRROLES DISUBSTITUÉS EN TANT QUE MODULATEURS DE RÉCEPTEUR D'OREXINE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2011050198A1

  公开（公告）日：2011-04-28

  Disubstituted octahydropyrrolo[3,4-c]pyrrole compounds are described, which are useful as orexin receptor modulators. Such compounds may be useful in pharmaceutical compositions and methods for the treatment of diseased states, disorders, and conditions mediated by orexin activity, such as insomnia.

  描述了二取代的八氢吡咯并[3,4-c]吡咯化合物，这些化合物可用作促进睡眠素受体的调节剂。这些化合物可能在药物组合物和治疗由促进睡眠素活性介导的疾病状态、紊乱和症状的方法中有用，比如失眠。
• Substituted 2,3-alkylene bis (oxy) benzamides and derivatives and method
  申请人：Societe D'Etudes Scientifiques et Industrielles de L'ile-de-France

  公开号：US04186135A1

  公开（公告）日：1980-01-29

  Novel substituted 2,3-alkylene bis (oxy) benzamides and derivatives thereof are disclosed. Also disclosed is a method for producing said compounds. The compounds have anxiolytic, psychostimulant, disinhibiting and thymoanaleptic properties useful therapeutically in the psychofunctional field, particularly in gastro-enterology, cardiology, urology, rheumatology and gynaecology.

  揭示了新型取代的2,3-烷基双(氧基)苯甲酰胺及其衍生物。还公开了一种生产该类化合物的方法。这些化合物具有抗焦虑、精神刺激、解禁和抗抑郁特性，在心理功能领域中具有治疗作用，特别是在胃肠病学、心脏病学、泌尿学、风湿病学和妇科学中。
• Substituted heteroaryl pyridopyrimidone derivatives
  申请人：Sanofi-Aventis

  公开号：EP1939187A1

  公开（公告）日：2008-07-02

  A pyrimidone derivative represented by formula (I) or a salt thereof, or a solvate thereof or a hydrate thereof : wherein: Y represents two hydrogen atoms, a sulfur atom, an oxygen atom or a C1-2 alkyl group and a hydrogen atom; Z represents a bond, an oxygen atom, a nitrogen atom, a sulphur atom, a methylene group optionally substituted by one or two groups chosen from a C1-6 alkyl group, a hydroxyl group, a C1-6 alkoxy group, a C1-2 perhalogenated alkyl group or an amino group; R1 represents a 2, 3 or 4-pyridine ring or a 2, 4 or 5-pyrimidine ring; R2 represents a 4-15 membered heterocyclic group , R3 represents a hydrogen atom, a C1-6 alkyl group or a halogen atom; R4 and R5 represent, each independently, a hydrogen atom, a C1-6 alkyl group, optionally substituted by 1 to 4 substituents selected from a halogen atom, a phenyl group, a hydroxyl group or a C1-6 alkoxy group; R6 represents a hydrogen atom, a C1-6 alkyl group ; a cycloalkyl group, or a halogen atom; R7 represents a hydrogen atom or a C1-6 alkyl group; n represents 0 to 3; m represents 0 to 1; o represents 0 to 2; in the form of a free base or of an addition salt with an acid. The invention relates also to a medicament comprising the said derivative or a salt thereof as an active ingredient which is used for preventive and/or therapeutic treatment of a neurodegenerative disease caused by abnormal activity of GSK3β, such as Alzheimer disease.

  公式（I）表示的嘧啶酮衍生物或其盐，溶剂化合物或水合物：其中：Y代表两个氢原子、硫原子、氧原子或C1-2烷基基团和一个氢原子；Z代表键、氧原子、氮原子、硫原子、一个亚甲基基团，可选地由C1-6烷基基团、羟基、C1-6烷氧基、C1-2全卤代烷基或氨基中选择的一种或两种基团取代的亚甲基基团；R1代表2、3或4-吡啶环或2、4或5-嘧啶环；R2代表4-15成员的杂环基团，R3代表氢原子、C1-6烷基基团或卤原子；R4和R5分别代表氢原子、C1-6烷基基团，可选地取代1至4个取代基，所选取代基来自卤原子、苯基、羟基或C1-6烷氧基；R6代表氢原子、C1-6烷基基团；环烷基基团或卤原子；R7代表氢原子或C1-6烷基基团；n表示0到3；m表示0到1；o表示0到2；以自由碱或与酸的加成盐的形式存在。该发明还涉及一种药物，包括所述衍生物或其盐作为活性成分，用于预防和/或治疗由GSK3β异常活性引起的神经退行性疾病，如阿尔茨海默病。
• FUNCTIONALIZED BENZAMIDE DERIVATIVES AS ANTIVIRAL AGENTS AGAINST HBV INFECTION
  申请人：BARUCH S. BLUMBERG INSTITUTE

  公开号：US20150307443A1

  公开（公告）日：2015-10-29

  Pharmaceutical compositions of the invention comprise functionalized benzamide derivatives useful as pregenomic RNA encapsidation inhibitors, and are useful for the treatment of Hepatitis B virus (HBV) infection.

  本发明的制药组合物包括功能化苯甲酰胺衍生物，可用作前基因组RNA封装抑制剂，并且可用于治疗乙型肝炎病毒（HBV）感染。