2-氨基-4,5-二甲基苯并噻唑 | 79050-49-0

• 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: 2-氨基-4,5-二甲基苯并噻唑
• 英文名称: 2-amino-4,5-dimethylbenzothiazole
• 英文别名: 4,5-Dimethyl-1,3-benzothiazol-2-amine
• CAS: 79050-49-0
• 化学式: C₉H₁₀N₂S
• mdl: MFCD03764730
• 分子量: 178.258
• InChiKey: ZAJVZJPXCSIEQP-UHFFFAOYSA-N

物化性质

• 沸点：
  342.1±45.0 °C(Predicted)
• 密度：
  1.263±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  67.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934200090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4,5-Dimethyl-1,3-benzothiazol-2-amine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4,5-Dimethyl-1,3-benzothiazol-2-amine
CAS number: 79050-49-0

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H10N2S
Molecular weight: 178.3

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氨基-4,5-二甲基苯并噻唑 在 sodium hydroxide 作用下， 以82%的产率得到2-氨基-3,4-二甲基苯硫醇
  参考文献：
  名称：

  烷基，烷氧基，烷硫基或氨基取代的2,3-二氢-1,5-苯并噻唑啉-4（5H）-one的合成生物学评估。

  摘要：

  合成了被1,5-苯并噻氮平骨架的稠合苯环上的烷基，烷氧基，烷硫基，羟基或氨基取代的2,3-二氢-1,5-苯并噻唑啉-4（5H）-并使其血管舒张，降压和血小板聚集抑制活性进行了研究。（-）-顺-3-乙酰氧基-5- [2-（二甲基氨基）乙基] -2,3-二氢-8-甲基-2-（4-甲基苯基）-1,5-苯并噻嗪-4（5H ）-（（-）-13e）被选作血小板聚集的有效抑制剂进行进一步研究。

  DOI：

  10.1248/cpb.45.1008
• 作为产物：
  描述：

  2,3-二甲基苯胺 生成 2-氨基-4,5-二甲基苯并噻唑
  参考文献：
  名称：

  Ion channel modulating agents

  摘要：

  本发明涉及离子通道调节剂。更具体地，本发明涉及一类化学化合物，其通用式（I）已被证明作为SKCa、IKCa和BKCa通道的调节剂而具有实用价值。在进一步方面，本发明涉及利用这些SK/IK/BK通道调节剂制造药物，以及包含这些SK/IK/BK通道调节剂的药物组合物。本发明的SK/IK/BK通道调节剂对于治疗或缓解与SK/IK/BK通道相关的疾病和症状是有用的。

  公开号：

  US20020061914A1

文献信息

• [EN] SUBSTITUTED QUINOXALINE DERIVATIVES<br/>[FR] DÉRIVÉS DE QUINOXALINE SUBSTITUÉS
  申请人：SELVITA S A

  公开号：WO2016180537A1

  公开（公告）日：2016-11-17

  The present invention relates to substituted quinoxaline derivatives. These compounds are useful for the prevention and/or treatment of several medical conditions including hyperproliferative disorders and diseases.

  这项发明涉及取代喹喔啉衍生物。这些化合物对预防和/或治疗包括过度增殖性疾病在内的多种医疗状况具有用处。
• Synthesis and Biological Activities of New 1,4-Benzothiazine Derivatives.
  作者：Masahiro KAJINO、Katsutoshi MIZUNO、Hiroyuki TAWADA、Yumiko SHIBOUTA、Kohei NISHIKAWA、Kanji MEGURO

  DOI：10.1248/cpb.39.2888

  日期：——

  (4-phenyl-1-piperazinyl)alkyl moieties at the 2-position were synthesized and tested for calcium antagonistic and calmodulin antagonistic activities. Antihypertensive effects in spontaneously hypertensive rats were also evaluated. In general, these compounds were rather weak calcium channel blockers, although, in contrast, many of them had moderate to potent calmodulin antagonistic activity, and 2-[3-

  合成了新的2H-1,4-苯并噻嗪-3（4H）-在2位具有（4-苯基-1-哌嗪基）烷基部分的衍生物，并测试了其钙拮抗和钙调蛋白拮抗活性。还评估了自发性高血压大鼠的抗高血压作用。通常，这些化合物是相当弱的钙通道阻滞剂，尽管相反，它们中的许多具有中度至强效的钙调蛋白拮抗活性，以及​​2- [3-（4-（4-氟苯基）-1-哌嗪基]丙基]- 2H-1,4-苯并噻嗪-3（4H）-一衍生物45、74和75显示有效的降压作用。
• Goyal; Jain; Tyagi, Journal of the Indian Chemical Society, 1981, vol. 58, # 5, p. 504 - 507
  作者：Goyal、Jain、Tyagi

  DOI：——

  日期：——
• Malik, Wahid U.; Jain, Rajeev, Journal of the Indian Chemical Society, 1982, vol. 59, # 4, p. 558 - 561
  作者：Malik, Wahid U.、Jain, Rajeev

  DOI：——

  日期：——
• The Condensation of (Chlorocarbonyl)phenylketene with 1,3-Dinucleophiles. II. Preparation of 2-Hydroxy-3-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-4-ones and Thioxo Dihydro-4,6(1H,5H)-pyrimidinones
  作者：Hassan Sheibani、Mahboobeh Zahedifar

  DOI：10.3987/com-08-11567

  日期：——

  A simple one-pot and efficient method is described for the synthesis of 2-hydroxy-3-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one and thioxodihydro-4,6(1H,5H)-pyrimidinone derivatives via the reaction of (chlorocarbonyl)phenylketene with 1,3- dinucleophiles such as 2-aminobenzothiazoles and N-arylthioureas respectively. This method offers a simple and convenient route to prepare the title compounds in good to excellent yields in a short reaction time.