6-苯并噻唑甲醇 | 19989-66-3

• 物质功能分类: 有机原料 - 杂环化合物
• 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: 6-苯并噻唑甲醇
• 中文别名: 6-(羟基甲基)苯并噻唑
• 英文名称: (1,3-benzothiazol-6-yl)methanol
• 英文别名: benzo[d]thiazol-6-yl-methanol；benzo[d]thiazol-6-ylmethanol；(benzothiazol-6-yl)methanol；benzothiazol-6-yl-methanol；1,3-benzothiazol-6-ylmethanol；(Benzothiazol-6-yl)-methanol
• CAS: 19989-66-3
• 化学式: C₈H₇NOS
• mdl: MFCD04972625
• 分子量: 165.216
• InChiKey: OZGXSRLIKDPNMX-UHFFFAOYSA-N

物化性质

• 沸点：
  332.6±17.0 °C(Predicted)
• 密度：
  1.375

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  61.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22
• 海关编码：
  2934200090
• 安全说明：
  S36/37
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Name:	1 3-Benzothiazol-6-ylmethanol 97% Material Safety Data Sheet
Synonym:
CAS:	19989-66-3

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

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
19989-66-3	1,3-Benzothiazol-6-ylmethanol	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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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:
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:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 19989-66-3: 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
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 103.5 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: C8H7NOS
Molecular Weight: 165.22

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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.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 19989-66-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzothiazol-6-ylmethanol - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 19989-66-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19989-66-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19989-66-3 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：

  6-苯并噻唑甲醇 在 manganese(IV) oxide 、 sodium methylate 作用下， 以 甲醇 、 乙醚 、 氯仿 为溶剂， 反应 25.0h， 生成 1-苯并噻唑-6-基-2-硝基-乙醇
  参考文献：
  名称：

  抗疟药。3.苯并噻唑氨基醇。

  摘要：

  DOI：

  10.1021/jm00308a018
• 作为产物：
  描述：

  6-苯并噻唑羧酸甲酯 在 二异丁基氢化铝 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以83%的产率得到6-苯并噻唑甲醇
  参考文献：
  名称：

  一类新的非肽类 Cruzain 抑制剂的鉴定

  摘要：

  Cruzain 是克氏锥虫的主要半胱氨酸蛋白酶，它是南美锥虫病的病原体，是开发新化疗的有希望的靶点。为了开发有效的 cruzain 非肽抑制剂，使用底物活性筛选 (SAS) 方法筛选最初设计用于靶向同源人蛋白酶组织蛋白酶 S 的蛋白酶底物库。接下来使用基于结构的设计来进一步改进底物通过在 cruzain 的 S3 口袋中引入额外的结合相互作用来提高切割效率。然后通过引入基于半胱氨​​酸蛋白酶机制的药效团将优化的底物转化为抑制剂。抑制剂 38 被确定是可逆的，即使它掺入了乙烯基砜药效团，该药效团已被充分证明可以对肽抑制剂产生不可逆的 cruzain 抑制作用。先前未探索的 β-氯乙烯基砜药效团提供了导致开发有效的不可逆酰基和芳基氧甲基酮 cruzain 抑制剂的机理洞察力。对于这些抑制剂，效力不仅仅取决于离去基团 p K a，2,3,5,6-四氟苯氧基甲基酮 54 被鉴定为最有效的抑制剂之一，其二级失活常数为

  DOI：

  10.1021/ja710254m

文献信息

• Antagonists of melanin concentrating hormone effects on the melanin concentrating hormone receptor
  申请人：Lynch K. John

  公开号：US20050209274A1

  公开（公告）日：2005-09-22

  The present invention is directed to compounds of formula (I), which antagonize of the effects of melanin-concentrating hormone (MCH) through the melanin concentrating hormone receptor which is useful for the prevention or treatment of eating disorders, weight gain, obesity, abnormalities in reproduction and sexual behavior, thyroid hormone secretion, diuresis and water/electrolyte homeostasis, sensory processing, memory, sleeping, arousal, anxiety, depression, seizures, neurodegeneration and psychiatric disorders.

  本发明涉及式(I)的化合物，通过对抗黑素浓集激素（MCH）的作用，通过对抗黑素浓集激素受体，有助于预防或治疗进食障碍、体重增加、肥胖、生殖和性行为异常、甲状腺激素分泌、利尿和水/电解质稳态、感觉处理、记忆、睡眠、觉醒、焦虑、抑郁、癫痫、神经退行性疾病和精神障碍。
• Triazinone compound and T-type calcium channel inhibitor
  申请人：NISSAN CHEMICAL INDUSTRIES, LTD.

  公开号：US09403798B2

  公开（公告）日：2016-08-02

  There is provided a novel triazinone compound that has an excellent T-type voltage-dependent calcium channel inhibitory activity and is specifically useful for treatment of pain. A compound of Formula (I), a tautomer of the compound, a pharmaceutically acceptable salt thereof, or a solvate thereof: where each substituent is defined in detail in the description or claims, for example R1 is H or C1-6 alkoxy, etc., each of L1 and L2 is independently a single bond or NR2, etc., L3 is C1-6 alkylene, etc., A is C6-14 aryl or 5 to 10-membered heteroaryl which is optionally substituted, etc., B is C3-11 cycloalkylene, etc., D is C6-14 aryl or 5 to 10-membered heteroaryl which is optionally substituted, etc.

  提供了一种新型的三嗪酮化合物，该化合物具有优良的T型电压依赖性钙通道抑制活性，特别适用于治疗疼痛。公式(I)的化合物、该化合物的tautomer、药用可接受的盐或溶剂: 其中，每个取代基在说明或权利要求中有详细定义，例如，R1是H或C1-6烷氧基等，L1和L2各自独立为单键或NR2等，L3为C1-6亚烷基等，A为C6-14芳基或5至10元杂芳基，该芳基可被选配地取代等，B为C3-11环烷基等，D为C6-14芳基或5至10元杂芳基，该芳基可被选配地取代等。
• Heterocyclic antiviral compounds
  申请人：Blake F. James

  公开号：US20060040927A1

  公开（公告）日：2006-02-23

  Compounds having the formula I wherein A, m and R 1 are herein defined are Hepatitis C virus polymerase inhibitors. Also disclosed are compositions and methods for treating diseases mediated by HCV and for inhibiting hepatitis replication. Also disclosed are processes for making the compounds and synthetic intermediates used in the process

  具有公式I的化合物，其中A、m和R1如本文所定义，是丙型肝炎病毒聚合酶抑制剂。还公开了用于治疗HCV介导的疾病和抑制肝炎复制的组合物和方法。还公开了制备这些化合物和用于该过程的合成中间体的方法。
• [EN] SPIRO-OXADIAZOLINE COMPOUNDS AS AGONISTS OF α-7-NICOTINIC ACETYLCHOLINE RECEPTORS<br/>[FR] COMPOSÉS SPIRO-OXADIAZOLINE EN TANT QU'AGONISTES DES RÉCEPTEURS DE L'ACÉTYLCHOLINE Α-7 NICOTINIQUE
  申请人：FORUM PHARMACEUTICALS INC

  公开号：WO2015066371A1

  公开（公告）日：2015-05-07

  The present invention relates to novel spiro-oxadiazoline compounds that are suitable as agonists or partial agonists of a7-nAChR, and pharmaceutical compositions of the same, methods of preparing these compounds and compositions, and the use of these compounds and compositions in methods of maintaining, treating and/or improving cognitive function. In particular, methods of administering a spiro-oxadiazoline cx7-nAChR agonist or partial agonist, to a patient in need thereof, for example a patient with a cognitive deficiency and/or a desire to enhance cognitive function, that may derive a benefit therefrom.

  本发明涉及新型螺环-噁二唑啉化合物，适用作a7-nAChR的激动剂或部分激动剂，以及这些化合物和组合物的制备方法、药物组合物，以及在维持、治疗和/或改善认知功能的方法中使用这些化合物和组合物。具体而言，涉及向需要的患者（例如患有认知缺陷和/或希望增强认知功能的患者）施用螺环-噁二唑啉cx7-nAChR激动剂或部分激动剂的方法，以使其获益。
• [EN] TRIAZOLOPYRIDINE INHIBITORS OF MYELOPEROXIDASE<br/>[FR] INHIBITEURS, À BASE DE TRIAZOLOPYRIDINE, DE LA MYÉLOPEROXYDASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017040449A1

  公开（公告）日：2017-03-09

  The present invention provides compounds of Formula (I): wherein A is as defined in the specification, and compositions comprising any of such novel compounds. These compounds are myeloperoxidase (MPO) inhibitors and/or eosinophil peroxidase (EPX) inhibitors, which may be used as medicaments.

  本发明提供了化合物的结构式（I）：其中A如规范中定义，并包括任何此类新化合物的组合物。这些化合物是髓过氧化物酶（MPO）抑制剂和/或嗜酸性粒细胞过氧化物酶（EPX）抑制剂，可用作药物。