5-溴-2,3-二氢苯并呋喃-7-磺酰氯 | 690632-00-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 中文名称: 5-溴-2,3-二氢苯并呋喃-7-磺酰氯
• 英文名称: 5-bromo-2,3-dihydrobenzofuran-7-sulfonyl chloride
• 英文别名: 5-bromo-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
• CAS: 690632-00-9
• 化学式: C₈H₆BrClO₃S
• mdl: MFCD04035726
• 分子量: 297.557
• InChiKey: WDCSWTWTTAMPFJ-UHFFFAOYSA-N

物化性质

• 熔点：
  121 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2932999099
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P405,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H314

SDS

Name:	5-Bromo-2 3-dihydrobenzo[b]furan-7-sulphonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	690632-00-9

Section 1 - Chemical Product MSDS Name:5-Bromo-2 3-dihydrobenzo[b]furan-7-sulphonyl chloride Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
690632-00-9	5-Bromo-2,3-dihydrobenzo[b]furan-7-sul	97+	unlisted

Hazard Symbols: C
Risk Phrases: 14 29 34

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. Contact with water liberates toxic gas.
Causes burns.Water-reactive.
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:
Chronic exposure may cause effects similar to those of acute exposure.

---

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 immediately.
Skin:
If water-reactive products are embedded in the skin, no water should be applied. The embedded products should be covered with a light oil. In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

---

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. Water Reactive. Material will react with water and may release a flammable and/or toxic gas.
Extinguishing Media:
DO NOT USE WATER! Do NOT get water inside containers. Contact professional fire-fighters immediately. Use dry chemical, dry sand, or carbon dioxide.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Do not expose spill to water. Vacuum or sweep up material and place into a suitable, dry disposal container.

---

Section 7 - HANDLING and STORAGE
Handling:
Do not allow water to get into the container because of violent reaction. Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale.
Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Keep container closed when not in use. Keep away from water. Store under an inert atmosphere.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 690632-00-9: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 120-122 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: C8H6BrClO3S
Molecular Weight: 297.46

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Combines vigorously or explosively with water. Reacts with water to form hydrogen chloride, a toxic and corrosive gas.
Conditions to Avoid:
Dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, bases, alcohols, amines, water.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen bromide, chlorine, bromine.
Hazardous Polymerization: Has not been reported.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 690632-00-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-2,3-dihydrobenzo[b]furan-7-sulphonyl chloride - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

---

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, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing group: II

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 29 Contact with water liberates toxic gas.
R 34 Causes burns.
Safety Phrases:
S 6 Keep under nitrogen.
S 22 Do not breathe dust.
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# 690632-00-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 690632-00-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 690632-00-9 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：

  5-溴-2,3-二氢苯并呋喃-7-磺酰氯 在 吡啶 、 四(三苯基膦)钯 、 lithium hydroxide monohydrate 、 bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate 作用下， 以 四氢呋喃 、 甲醇 、 乙二醇二甲醚 、 二氯甲烷 、 水 为溶剂， 反应 45.59h， 生成 (S)-2-({3-[5-(3-formyl-phenyl)-2,3-dihydro-benzofuran-7-sulfonylamino]-thiophene-2-carbonyl}-amino)-5-guanidino(Pbf)-pentanoic acid
  参考文献：
  名称：

  小分子 Neuropilin-1 拮抗剂通过减少调节性 T 细胞中转化生长因子 β (TGFβ) 的产生，将抗血管生成和抗肿瘤活性与免疫调节相结合。

  摘要：

  我们报告了一些有效的小分子神经纤维蛋白-1 (NRP1) 拮抗剂的设计、合成和生物学评价。NRP1 与对肿瘤的免疫反应有关，特别是在 Treg 细胞的脆性中，这是 PD1 检查点阻断所必需的。这些化合物的设计基于先前确定的化合物 EG00229。这些分子的设计由 X 射线晶体结构提供信息和支持。化合物 1 (EG01377) 被鉴定为具有适合进一步研究的特性。然后在几个体外试验中测试了化合物 1，并显示其具有抗血管生成、抗迁移和抗肿瘤作用。值得注意的是，1 被证明对 NRP1 的选择性高于密切相关的蛋白质 NRP2。在纯化的 Nrp1+、FoxP3+ 和 CD25+ 小鼠 Treg 群中，1能够阻断胶质瘤条件培养基诱导的TGFβ产生增加。小分子 NRP1 拮抗剂的这种全面表征为未来的体内研究奠定了基础。

  DOI：

  10.1021/acs.jmedchem.8b00210
• 作为产物：
  描述：

  2,3-二氢苯并呋喃 在 吡啶 、 氯磺酸 、 溴 作用下， 以 二氯甲烷 为溶剂， 反应 2.53h， 生成 5-溴-2,3-二氢苯并呋喃-7-磺酰氯
  参考文献：
  名称：

  新型带有苯并[d]异恶唑骨架的BRD4溴结构域抑制剂的合成，评价和计算机模拟研究

  摘要：

  摘要 BRD4蛋白与各种疾病有关，这已成为治疗癌症和炎症的诱人靶标。本文是对先前研究的后续研究，在该研究中，我们报告了新型的带有苯并[ d ]异恶唑骨架的小分子BRD4溴结构域抑制剂的结构设计，合成和评估。SAR专注于2'或3'位置的探索，以提供可以避免潜在的代谢不稳定位点的新型抑制剂。的最有效的抑制剂13F与ΔT表现出高结合亲和力到BRD4（1）米的7.8℃的值作为热变动分析（TSA）进行评价。还通过使用IC 50的肽竞争分析法证明了这种有效活性值为0.21μM。对接研究揭示了化合物与BRD4（1）活性位点的结合方式。此外，计算机模拟预测表明，这些化合物具有良好的药物相似性和药代动力学特征。 图形摘要 本文是对我们先前研究的后续研究，在该研究中，我们报告了带有苯并[d]异恶唑骨架的新型小分子BRD4溴结构域抑制剂的结构化设计，合成和评估。

  DOI：

  10.1007/s12039-020-01874-2

文献信息

• [EN] 4'-AMINO CYCLIC COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY<br/>[FR] COMPOSÉS 4'-AMINO CYCLIQUES PRÉSENTANT UNE AFFINITÉ POUR LE RÉCEPTEUR 5-HT6
  申请人：MEMORY PHARM CORP

  公开号：WO2010024980A1

  公开（公告）日：2010-03-04

  The present disclosure provides compounds having affinity for the 5-HT6 receptor which are of the formula (I): formula (I) wherein Cy is selected from formula (Il) and wherein R1, R2, R3, Q, G, Ar, m, n and p are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有对5-HT6受体亲和力的化合物，其化学式为（I）：化学式（I），其中Cy从化学式（II）中选择，R1、R2、R3、Q、G、Ar、m、n和p的定义如本文所述。该公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及它们的使用方法。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：CTXT PTY LTD

  公开号：WO2019243491A1

  公开（公告）日：2019-12-26

  A compound of formula (I), or a pharmaceutical salt thereof.

  式(I)的化合物，或其药用盐。
• [EN] WDR5-MYC INHIBITORS<br/>[FR] INHIBITEURS DE WDR5-MYC
  申请人：UNIV VANDERBILT

  公开号：WO2021021951A1

  公开（公告）日：2021-02-04

  Substituted N-phenyl sulfonamide compounds inhibit WDR5-MYC interactions, and the compounds and their pharmaceutical compositions are useful for treating disorders and conditions in a subject, such as cancer cell proliferation.

  取代的N-苯基磺酰胺化合物可以抑制WDR5-MYC相互作用，这些化合物及其药物组合物可用于治疗受试者中的疾病和状况，如癌细胞增殖。
• Design and Synthesis of TASIN Analogues Specifically Targeting Colorectal Cancer Cell Lines with Mutant Adenomatous Polyposis Coli (APC)
  作者：Wentian Wang、Lu Zhang、Lorraine Morlock、Noelle S. Williams、Jerry W. Shay、Jef K. De Brabander

  DOI：10.1021/acs.jmedchem.9b00532

  日期：2019.5.23

  small-molecule-based therapies available that specifically target colorectal cancer (CRC) development and progression, the second leading cause of cancer deaths. We previously disclosed the discovery of truncating adenomatous polyposis coli (APC)-selective inhibitor 1 (TASIN-1), a small molecule that specifically targets colorectal cancer cells lines with truncating mutations in the adenomatous polyposis

  尽管靶向抗癌疗法取得了进展，但仍没有针对小分子结肠直肠癌（CRC）发育和进程的小分子疗法，这是导致癌症死亡的第二大原因。我们先前披露了截短性腺瘤性结肠炎（APC）选择性抑制剂1（TASIN-1）的发现，这是一种小分子，可通过抑制腺瘤性息肉病（APC）肿瘤抑制基因中的截短突变而特异性靶向结直肠癌细胞系胆固醇的生物合成。在这里，我们报告了TASIN类似物的集合及其对结肠癌细胞系和等基因细胞系对活性的报告，报告了APC依赖选择性的状态。鉴定出许多有效的和选择性的类似物，包括具有良好代谢稳定性和药代动力学特性的化合物。本文报道的化合物代表了首个基因型选择性系列，该系列特异性靶向大多数CRC患者中存在的apc突变，并充当结肠癌靶向治疗的翻译平台。
• [EN] ALPHA-SUBSTITUTED N-SULFONYL GYLCINE AMIDES ANTAGONISTS OF CCR10, COMPOSITIONS CONTAINING THE SAME AND METHODS FOR USING THEM<br/>[FR] N-SULFONYLGLYCINAMIDES ALPHA-SUBSTITUÉS ANTAGONISTES DU CCR10, COMPOSITIONS LES CONTENANT, ET LEURS PROCÉDÉS D'UTILISATION
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2009142984A1

  公开（公告）日：2009-11-26

  Disclosed is a compound of formula (I). Wherein R1, R2 Ar and Cy are as defined herein, or a pharmaceutically acceptable salt thereof. Also disclosed are pharmaceutical compositions of the compound of formula (I), methods of making the compounds of formula I, and methods of using the compounds of formula (I) to treat a disorder associated with activation of CCR10.

  公开的是式（I）的化合物。其中，R1、R2、Ar和Cy如本文所定义，或其药学上可接受的盐。还公开了式（I）化合物的药物组合物，制备式I化合物的方法，以及使用式（I）化合物治疗与CCR10激活相关的疾病的方法。