1,3-苯并噻唑-6-基硼酸 | 499769-91-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 1,3-苯并噻唑-6-基硼酸
• 英文名称: benzo[d]thiazol-6-ylboronic acid
• 英文别名: 1,3-benzothiazol-6-ylboronic acid
• CAS: 499769-91-4
• 化学式: C₇H₆BNO₂S
• mdl: MFCD05664651
• 分子量: 179.007
• InChiKey: HGXFPSLIIZOVMB-UHFFFAOYSA-N

物化性质

• 沸点：
  401.6±37.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.47
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  81.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R22,R36/37/38
• 安全说明：
  S26,S37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件：2-8°C，密封保存，并保持干燥。

SDS

Name:	1 3-Benzothiazol-6-ylboronic acid 97% Material Safety Data Sheet
Synonym:
CAS:	499769-91-4

Section 1 - Chemical Product MSDS Name:1 3-Benzothiazol-6-ylboronic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499769-91-4	1,3-Benzothiazol-6-ylboronic acid	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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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.

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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.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area.

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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# 499769-91-4: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid or liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 163.6 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: C7H6BNO2S
Molecular Weight: 179.01

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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, oxides of sulfur, carbon dioxide, boron oxides.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 499769-91-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzothiazol-6-ylboronic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
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# 499769-91-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499769-91-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499769-91-4 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：

  1,3-苯并噻唑-6-基硼酸 在 四(三苯基膦)钯 、 potassium carbonate 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙醇 、 正己烷 、 水 、 甲苯 为溶剂， 反应 13.5h， 生成 C₃₆H₃₆N₂O₆S₂
  参考文献：
  名称：

  [EN] DIMERIC COMPOUNDS AS STING AGONISTS
  [FR] COMPOSÉS DIMÈRES UTILISÉS EN TANT QU'AGONISTES DE STING

  摘要：

  本公开涉及以下公式(I)、(II)、(III)、(IV)、(V)和(VI)的二聚体STING激动剂及其药用可接受盐。本公开还涉及制备这些化合物的方法以及使用这些化合物的方法。

  公开号：

  WO2021113679A1
• 作为产物：
  描述：

  6-溴苯并噻唑 在 正丁基锂 、 硼酸三异丙酯 作用下， 生成 1,3-苯并噻唑-6-基硼酸
  参考文献：
  名称：

  COMBINATION PHARMACEUTICAL COMPOSITIONS AND USES THEREOF

  摘要：

  本发明提供了用于治疗增殖性疾病的方法和药物组合物。在一个方面，该方法包括给予具有协同作用的两种细胞周期抑制剂。在另一个方面，一种药物组合物中提供了具有协同作用的两种细胞周期抑制剂。

  公开号：

  US20140357651A1

文献信息

• Identification and SAR exploration of a novel series of Legumain inhibitors
  作者：Sharon L. Eddie、Aaron Gregson、Emma Graham、Stephanie Burton、Timothy Harrison、Roberta Burden、Christopher J. Scott、Paul B. Mullan、Rich Williams

  DOI：10.1016/j.bmcl.2019.03.019

  日期：2019.6

  This letter describes the development of a series of potent and selective small molecule Legumain inhibitors suitable as chemical probes for in vitro experiments. Our previous research had identified a dipeptide inhibitor utilizing a semi-reversible cyano warhead that generated 2, a cell active inhibitor. This work explores an alternative P2-P3 linker and further SAR exploration of the P3 group which

  这封信描述了一系列有效的和选择性的小分子Legumain抑制剂的开发，这些抑制剂适合用作体外实验的化学探针。我们之前的研究已经确定了一种利用半可逆的氰基战斗部产生的二肽抑制剂，该头可产生2种细胞活性抑制剂。这项工作探索了另一种P2-P3连接子，并进一步探索了P3基团的SAR，从而鉴定了16i，这是一种具有出色的理化特性的高效抑制剂。
• [EN] COMBINATION OF KINASE INHIBITORS AND USES THEREOF<br/>[FR] COMBINAISON D'INHIBITEURS DE KINASE ET SES UTILISATIONS
  申请人：INTELLIKINE LLC

  公开号：WO2014151147A1

  公开（公告）日：2014-09-25

  The present invention provides for a method for treating a disease condition associated with PI3-kinase a and/or mTOR in a subject. In another aspect, the invention provides for a method for treating a disease condition associated with PI3-kinase a and/or mTOR in a subject. In yet another aspect, a method of inhibiting phosphorylation of both Akt (S473) and Akt (T308) in a cell is set forth. The present invention also provides a pharmaceutical kit effective for treating a disease condition associated with PI3 -kinase α and/or mTOR in a subject.

  本发明提供了一种治疗与受体内PI3-激酶α和/或mTOR相关的疾病状况的方法。另一方面，该发明提供了一种治疗与受体内PI3-激酶α和/或mTOR相关的疾病状况的方法。在另一个方面，提出了一种抑制细胞内Akt（S473）和Akt（T308）磷酸化的方法。本发明还提供了一种有效治疗与受体内PI3-激酶α和/或mTOR相关的疾病状况的药物套装。
• [EN] IMIDAZO[1,2-A]PYRAZINE MODULATORS OF THE ADENOSINE A2A RECEPTOR<br/>[FR] MODULATEURS DE 5,6-BICYCLO-IMIDAZO[1,2-A]PYRAZINE DU RÉCEPTEUR A2A DE L'ADÉNOSINE
  申请人：SELVITA S A

  公开号：WO2019002606A1

  公开（公告）日：2019-01-03

  The present invention relates to the compound of formula (I) and salts, stereoisomers, tautomers, isotopologues,or N-oxides thereof. The present invention is further concerned with the use of such a compound or salt, stereoisomer, tautomer, isotopologues,or N-oxide thereof as medicament and a pharmaceutical composition comprising said compound.

  本发明涉及式(I)的化合物及其盐、立体异构体、互变异构体、同位素同分异构体或N-氧化物。本发明进一步涉及将该化合物或盐、立体异构体、互变异构体、同位素同分异构体或N-氧化物用作药物的用途，以及包含该化合物的药物组合物。
• 吡唑并环类化合物，包含其的药物组合物，其制备方法及其用途
  申请人：四川科伦博泰生物医药股份有限公司

  公开号：CN112694477A

  公开（公告）日：2021-04-23

  本发明属于药物化学领域，涉及吡唑并环类化合物，包含其的药物组合物，其制备方法及其用途。具体而言，本发明提供了一种具有式I结构的化合物，其表现出较好的TGFβR1抑制活性及较高的选择性，可以作为高效且高选择性的TGFβR1抑制剂，具有抗肿瘤活性。
• 1,8-NAPHTHYRIDINONE COMPOUNDS AND USES THEREOF
  申请人：GiraFpharma LLC

  公开号：US20190023702A1

  公开（公告）日：2019-01-24

  1,8-naphthyridinone compounds as modulators of an adenosine receptor are provided. The compounds may find use as therapeutic agents for the treatment of diseases mediated through a G-protein-coupled receptor signaling pathway and may find particular use in oncology.

  提供了作为腺苷受体调节剂的1,8-萘啶酮化合物。这些化合物可能作为治疗经由G蛋白偶联受体信号通路介导的疾病的治疗剂，并且可能在肿瘤学中发挥特定作用。