3,4-二氢-2H-1,5-苯并二氧-7-羰酰氯 | 306934-86-1

• 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-2H-1,5-苯并二氧-7-羰酰氯
• 中文别名: 3,4-二氢-2H-1,5-苯并二噁英-7-羰酰氯
• 英文名称: 3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbonyl chloride
• 英文别名: 3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride
• CAS: 306934-86-1
• 化学式: C₁₀H₉ClO₃
• mdl: MFCD02677702
• 分子量: 212.633
• InChiKey: DEUUMBWFBYMBNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 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：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  C
• 海关编码：
  2932999099

SDS

Name:	3 4-Dihydro-2H-1 5-benzodioxepine-7-carbonyl chloride 95+% Material Safety Data Sheet
Synonym:
CAS:	306934-86-1

Section 1 - Chemical Product MSDS Name:3 4-Dihydro-2H-1 5-benzodioxepine-7-carbonyl chloride 95+% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306934-86-1	3,4-Dihydro-2H-1,5-benzodioxepine-7-ca	95+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Air sensitive.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

---

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:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under an inert atmosphere.

---

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# 306934-86-1: 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: 29 - 33 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: C10H9ClO3
Molecular Weight: 213

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to air, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306934-86-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,4-Dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride - 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
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 306934-86-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306934-86-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306934-86-1 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-2H-1,5-苯并二氧-7-羰酰氯 、 4-amino-1-((6aR,8R,9aR)-9,9-difluoro-2,2,4,4-tetraisopropyltetrahydro-6H-furo[3,2-f] [1,3,5,2,4]trioxadisilocin-8-yl)pyrimidin-2(1H)-one 在 吡啶 作用下， 生成
  参考文献：
  名称：

  肝特异性吉西他滨前药的设计，合成和评估，可潜在治疗丙型肝炎病毒感染和肝细胞癌,肝特异性吉西他滨前药的设计，合成和评估，可潜在治疗丙型肝炎病毒感染和肝细胞癌,肝特异性吉西他滨前药的设计，合成和评估，可潜在治疗丙型肝炎病毒感染和肝细胞癌

  摘要：

  许多成功的抗病毒和抗癌药物都是核苷类似物，会破坏RNA和/或DNA的合成。在这里，我们介绍了化疗药物吉西他滨（2'，2'-二氟脱氧胞苷）的肝特异性前药，用于治疗丙型肝炎病毒（HCV）感染和肝细胞癌。通过经由酰胺键将芳香族官能团引入吉西他滨的胞嘧啶4-NH 2基团来合成前药。化学修饰的目的是：i）能够在细胞膜上进行被动扩散，ii）保护前药免于被细胞酶失活，并且iii）在酰胺水解后通过肝脏中高水平的羧酸酯酶释放活性吉西他滨。我们发现，我们的许多前药对吉非他滨对肝和肾来源的癌细胞系均显示出与吉西他滨相似的毒性，但对吉非他滨在乳腺癌和胰腺来源的癌细胞中的细胞毒性分别比吉西他滨低24至620倍。前药还抑制了HCV复制子，IC 50值为10 nM–1.7μM。此外，许多前药与其他食品和药物管理局批准的抗HCV小分子药物联合使用时，其治疗指数值均大于10,000，并具有协同作用。这些特征支持吉西他滨前药作为肝特异性治疗剂的开发。

  DOI：

  10.1016/j.ejmech.2020.113135
• 作为产物：
  描述：

  3,4-二氢-2H-1,5-苯并二氧-7-羧酸 在 五氯化磷 作用下， 以 环己烷 为溶剂， 生成 3,4-二氢-2H-1,5-苯并二氧-7-羰酰氯
  参考文献：
  名称：

  作为具有 FabH 抑制活性的有效抗菌剂的双氧化酰胺衍生物的靶点鉴定和优化

  摘要：

  FabH 酶在脂肪酸生物合成的第一步中起着至关重要的作用，这对细菌的生存至关重要。因此，FabH 已成为开发新型抗菌剂的一个有吸引力的目标。在这项研究中，我们采用化学蛋白质组学方法，验证了先前鉴定的带有双氧环的骨架酰胺衍生物，这些衍生物可能是通过代谢过程形成的。基于蛋白质组学研究结果，我们合成并评估了 32 种含有N-杂环酰胺的化合物的抗菌活性，以便将来优化脱氧酰胺。几种化合物表现出有效的低毒性抗菌特性，特别是化合物25 ，它作为一种药物表现出巨大的潜力，对测试的细菌菌株的 MIC 范围为 1.25–3.13 μg/mL，对大肠杆菌衍生的IC 50为 2.0 μM法布H。此外，我们通过细胞毒性和溶血活性评估、Lipinski 的五规则标准以及计算机 ADMET 预测来评估 9 种具有相对较低 MIC 值的类似物，以确定其成药潜力。值得注意的是，进行了详细的对接模拟以研究化合物25在大肠杆菌FabH

  DOI：

  10.1016/j.ejmech.2023.116064

文献信息

• [EN] SUBSTITUTED GEMCITABINE BICYCLIC AMIDE ANALOGS AND TREATMENT METHODS USING SAME<br/>[FR] ANALOGUES D'AMIDE BICYCLIQUE DE GEMCITABINE SUBSTITUÉS ET MÉTHODES DE TRAITEMENT À L'AIDE DE CEUX-CI
  申请人：OHIO STATE INNOVATION FOUNDATION

  公开号：WO2014145207A1

  公开（公告）日：2014-09-18

  In one aspect, the invention relates to substituted gemcitabine aryl amide analogs, derivatives thereof, and related compounds; synthesis methods for making the compounds; pharmaceutical compositions comprising the compounds; and methods of treating viral disorders and disorders of uncontrolled cellular proliferation using the compounds and compositions. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present invention.

  在一个方面，该发明涉及替代吉西他滨芳基酰胺类似物，其衍生物和相关化合物；制备这些化合物的合成方法；包含这些化合物的药物组合物；以及使用这些化合物和组合物治疗病毒性疾病和细胞不受控制增殖的方法。本摘要旨在作为在特定领域进行搜索的扫描工具，并不意味着对本发明的限制。
• Azetidinone Derivatives and Methods of Use Thereof
  申请人：Aslanian G. Robert

  公开号：US20080076751A1

  公开（公告）日：2008-03-27

  The present invention relates to Azetidinone Derivatives, compositions comprising an Azetidinone Derivative and methods for treating or preventing a disorder of lipid metabolism, pain, diabetes, a vascular condition, demyelination or nonalcoholic fatty liver disease, comprising administering to a patient an effective amount of an Azetidinone Derivative.

  本发明涉及吲哚酮衍生物，包含吲哚酮衍生物的组合物以及治疗或预防脂质代谢紊乱、疼痛、糖尿病、血管疾病、脱髓鞘病或非酒精性脂肪肝病的方法，包括向患者投予有效量的吲哚酮衍生物。
• Inhibitors of human tumor-expressed CCXCKR2
  申请人：——

  公开号：US20040171655A1

  公开（公告）日：2004-09-02

  Pharmaceutical compositions containing organic compounds or salts thereof that serve as modulators for the SDF-1 or I-TAC chemokines are disclosed. The compounds and compositions are useful in the treatment of cancer, especially in the inhibition of cancer proliferation, growth, and metastasis. Methods of interfering with SDF-1 and/or I-TAC binding to the CCXCKR2 receptor and treating cancer using the compounds and pharmaceutical compositions of the present invention are also disclosed.

  本发明揭示了含有有机化合物或其盐的药物组合物，其作为SDF-1或I-TAC趋化因子的调节剂。这些化合物和组合物在癌症治疗中非常有用，特别是在抑制癌细胞增殖、生长和转移方面。本发明还揭示了干扰SDF-1和/或I-TAC与CCXCKR2受体结合以及使用本发明的化合物和药物组合物治疗癌症的方法。
• Therapeutic Compounds
  申请人：Jin Shujuan

  公开号：US20090018116A1

  公开（公告）日：2009-01-15

  Compounds of formula I or pharmaceutically acceptable salts thereof: wherein R 1 , R 2 , R 3 , R 4 and n are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  公式I的化合物或其药学上可接受的盐：其中R1、R2、R3、R4和n如规范中所定义，以及制备包括这些化合物的盐和药物组合物。它们在治疗中有用，特别是在疼痛管理方面。
• INHIBITORS OF HUMAN TUMOR-EXPRESSED CCXCKR2
  申请人：Melikian Anita

  公开号：US20100144720A1

  公开（公告）日：2010-06-10

  Pharmaceutical compositions containing organic compounds or salts thereof that serve as modulators for the SDF-1 or I-TAC chemokines are disclosed. The compounds and compositions are useful in the treatment of cancer, especially in the inhibition of cancer proliferation, growth, and metastasis. Methods of interfering with SDF-1 and/or I-TAC binding to the CCXCKR2 receptor and treating cancer using the compounds and pharmaceutical compositions of the present invention are also disclosed.

  本发明涉及含有有机化合物或其盐的制药组合物，其作为SDF-1或I-TAC趋化因子的调节剂。这些化合物和组合物在癌症治疗中特别是在抑制癌症增殖、生长和转移方面具有用途。本发明还揭示了干扰SDF-1和/或I-TAC与CCXCKR2受体结合以及使用本发明的化合物和制药组合物治疗癌症的方法。