2,1,3-苯并噁二唑-5-甲醇 | 59660-56-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶二唑类
• 中文名称: 2,1,3-苯并噁二唑-5-甲醇
• 中文别名: 2,9-二甲基-5-癸炔
• 英文名称: benzo[c][1,2,5]oxadiazol-5-ylmethanol
• 英文别名: 2,1,3-Benzoxadiazol-5-ylmethanol
• CAS: 59660-56-9
• 化学式: C₇H₆N₂O₂
• mdl: MFCD02682028
• 分子量: 150.137
• InChiKey: HSIHJRXNWRCVOM-UHFFFAOYSA-N

物化性质

• 熔点：
  66 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  59.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 安全说明：
  S24/25

SDS

Name:	2 1 3-Benzoxadiazol-5-ylmethanol 97% Material Safety Data Sheet
Synonym:
CAS:	59660-56-9

Section 1 - Chemical Product MSDS Name:2 1 3-Benzoxadiazol-5-ylmethanol 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
59660-56-9	2,1,3-Benzoxadiazol-5-ylmethanol	97%	unlisted

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

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
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. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 59660-56-9: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 46 - 48 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: C7H6N2O2
Molecular Weight: 150.14

---

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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 59660-56-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,1,3-Benzoxadiazol-5-ylmethanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 59660-56-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 59660-56-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 59660-56-9 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：

  2,1,3-苯并噁二唑-5-甲醇 在 manganese(IV) oxide 作用下， 以 氯仿 为溶剂， 反应 2.0h， 以91%的产率得到2,1,3-苯并二唑-5-甲醛
  参考文献：
  名称：

  Benzofurazanyl- and benzofuroxanyl-1,4-dihydropyridines: synthesis, structure and calcium entry blocker activity

  摘要：

  The synthesis, structural characterization and calcium blocking activity of a series of benzofurazanyl-1,4-dihydropyridines (18 and 19) and benzofuroxanyl analogues (20 and 21) are reported. H-1-NMR showed that all the benzofuroxan derivatives exist in solution as tautomeric mixtures. The predominant tautomeric form in solution of the derivative 20 (dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-benzofuroxanyl)-3,5-pyridinedicarboxylate) is also the one preferred in the solid state as shown by X-ray analysis. The conformation in the solid state of the benzofurazanyl analogue is also reported. Calcium entry blocker activity of the dihydropyridine derivatives 18-21 has been evaluated in isolated rabbit basilar artery as relaxation of calcium-induced contractions in high K+-depolarizing solution. All the compounds displayed high potency. The activity of benzofurazan derivatives was not changed by the N-oxidation. The two most active compounds 18 and 20 were as potent as Nifedipine.

  DOI：

  10.1016/s0223-5234(96)80001-8
• 作为产物：
  描述：

  4-氟-3-硝基苯甲醛 在 甲醇 、 sodium tetrahydroborate 、 sodium azide 、 三苯基膦 作用下， 以 四氢呋喃 、 乙醇 、 甲苯 为溶剂， 反应 11.0h， 生成 2,1,3-苯并噁二唑-5-甲醇
  参考文献：
  名称：

  杂环取代联苯类化合物及其医药用途

  摘要：

  本发明公开了一类杂环取代联苯类化合物及其医药用途。本发明的化合物通过在杂环上引入亲水性基团（引硝基或者溴原子），在保持与PD‑L1蛋白高结合率的同时提高了代谢稳定性，使PD‑1/PD‑L1抑制活性得到提高。本发明的化合物可以阻断PD‑1/PD‑L1信号通路，并作为免疫检查点PD‑1/PD‑L1小分子抑制剂。

  公开号：

  CN116730940A

文献信息

• 联苯类化合物及其制备方法和医药用途
  申请人：中国药科大学

  公开号：CN111909108B

  公开（公告）日：2023-05-02

  本发明公开了联苯类化合物及其制备方法和医药用途，该联苯类化合物结构如式(I)或式(II)所示，本发明的联苯类化合物或其药学上可接受的盐、互变异构体、内消旋体、外消旋体、立体异构体、代谢产物、代谢前体、前药或溶剂化物是PD‑L1抑制剂，对PD‑1和PD‑L1蛋白‑蛋白相互作用具有显著的抑制作用，因而可应用于制备PD‑L1抑制剂，并应用于制备预防或治疗肿瘤、自身免疫性疾病、器官移植排斥、感染性疾病和炎症性疾病的免疫调节剂类药物；
• Benzofuran compounds as class III antiarrhythmic agents
  申请人：Merck & Co., Inc.

  公开号：US05112824A1

  公开（公告）日：1992-05-12

  Compounds of structural formula: ##STR1## wherein R' is hydrogen or an aromatic ring system, and Q is a substituted nitrogen or a nitrogen containing heterocycle, X and Y are bridging groups and p is 0 or 1, and E is --S-- or --O--, are Class III antiarrhythmic agents.

  结构式化合物：##STR1## 其中R'是氢或芳香环系统，Q是取代氮或含氮杂环，X和Y是桥接基团，p为0或1，E为--S--或--O--，为III类抗心律失常药物。
• 哌啶类化合物及其制备方法和医药用途
  申请人：中国药科大学

  公开号：CN112608320B

  公开（公告）日：2023-03-17

  本发明公开了如式(I)所示的哌啶类化合物及其制备方法和医药用途，具体是指哌啶类USP7抑制剂化合物或其药学上可接受的盐或酯或溶剂化物及制备方法和用途，本发明的化合物能抑制USP7酶的活性，同时具有非常好的选择性和成药性，可以用于制备预防或治疗肿瘤疾病或病毒感染性疾病的药物。
• [EN] PYROLLIDINE-BASED COMPOUNDS<br/>[FR] COMPOSÉS À BASE DE PYROLLIDINE
  申请人：SHANGHAI TARGETDRUG CO LTD

  公开号：WO2009092293A1

  公开（公告）日：2009-07-30

  A compound of formula (I) or a pharmaceutically acceptable derivative, salt or prodrug thereof, which can inhibit HIV replication.

  一种化合物，其化学式为（I），或其药学上可接受的衍生物、盐或前药，能够抑制HIV的复制。
• NON-STEROIDAL COMPOUNDS
  申请人：Stewart Alastair

  公开号：US20120046255A1

  公开（公告）日：2012-02-23

  The present invention relates to non-steroidal compounds useful in the treatment of inflammatory conditions and pharmaceutical compositions comprising them. A representative example of these compounds is

  本发明涉及非甾体化合物，可用于治疗炎症状况，以及包含它们的制药组合物。这些化合物的代表性例子是：