(1-甲基-1H-1,2,3-苯并噻唑-5-基)甲胺 | 499770-77-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 中文名称: (1-甲基-1H-1,2,3-苯并噻唑-5-基)甲胺
• 英文名称: 1-(1-methyl-1H-benzotriazol-5-yl)-methylamine
• 英文别名: 5-(aminomethyl)-1-methyl-1H-benzotriazole；(1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)methanamine；(1-methylbenzotriazol-5-yl)methanamine
• CAS: 499770-77-3
• 化学式: C₈H₁₀N₄
• mdl: MFCD07772800
• 分子量: 162.194
• InChiKey: QPFIBLSSLODPBG-UHFFFAOYSA-N

物化性质

• 熔点：
  63-67

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  56.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34,R20

SDS

Name:	(1-Methyl-1H-1 2 3-benzotriazol-5-yl)methylamine 97% Material Safety Data Sheet
Synonym:
CAS:	499770-77-3

Section 1 - Chemical Product MSDS Name:(1-Methyl-1H-1 2 3-benzotriazol-5-yl)methylamine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499770-77-3	(1-Methyl-1H-1,2,3-benzotriazol-5-yl)m	97	unlisted

Hazard Symbols: C
Risk Phrases: 34 20

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns. Harmful by inhalation.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Harmful if inhaled. Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives 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# 499770-77-3: 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: 63 - 67 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: C8H10N4
Molecular Weight: 162.2

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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, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 499770-77-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(1-Methyl-1H-1,2,3-benzotriazol-5-yl)methylamine - 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: CORROSIVE SOLID, TOXIC, N.O.S.*
Hazard Class: 8 (6.1)
UN Number: 2923
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, TOXIC, N.O.S.
Hazard Class: 8 (6.1)
UN Number: 2923
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, TOXIC, N.O.S.
Hazard Class: 8
UN Number: 2923
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 20 Harmful by inhalation.
R 34 Causes burns.
Safety Phrases:
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# 499770-77-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499770-77-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499770-77-3 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：

  (1-甲基-1H-1,2,3-苯并噻唑-5-基)甲胺 在 三乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 (2S,4S)-1-((R)-2-amino-4-phenylbutyryl)-4-phenylpyrrolidine-2-carboxylic acid (1-methyl-1H-benzotriazol-5-ylmethyl)amide
  参考文献：
  名称：

  [EN] FACTOR XIIA INHIBITORS
  [FR] INHIBITEURS DU FACTEUR XIIA

  摘要：

  本发明涉及公式(I)的化合物以及使用这些化合物进行治疗的方法。该发明还涉及用于生产该发明化合物的过程和方法。该发明化合物是凝血因子XII（例如凝血因子XIIa）的调节剂。具体来说，这些化合物是凝血因子XIIa的抑制剂，可能作为抗凝血剂有用。

  公开号：

  WO2019186164A1
• 作为产物：
  描述：

  1-甲基-1H-苯并[d][1,2,3]噻唑-5-甲腈 在 nickel(II) triflate 、 氨 、 氢气 、 双(2-二苯基膦乙基)苯基磷 作用下， 以 2,2,2-三氟乙醇 为溶剂， 120.0 ℃ 、4.0 MPa 条件下， 反应 5.0h， 以80%的产率得到(1-甲基-1H-1,2,3-苯并噻唑-5-基)甲胺
  参考文献：
  名称：

  镍催化腈和胺的氢化偶联用于一般胺合成

  摘要：

  合成胺的有效和通用方法在化学工业中仍然有很高的需求。在许多已知的方法中，催化加氢是一种经济有效且经工业验证的反应，目前用于生产多种此类化合物。我们报告了一种均相镍催化剂，用于将一系列芳族、杂芳族和脂肪族腈与伯胺和仲胺或氨进行氢化交叉偶联。该通用氢化方案通过直接和高选择性合成 > 230 种功能化和结构多样的胺（包括药学相关和手性产物）以及15N-同位素标记应用。

  DOI：

  10.1126/science.abn7565

文献信息

• [EN] SULFAMOYL BENZOIC ACID HETEROBICYCLIC DERIVATIVES AS TRPM8 ANTAGONISTS<br/>[FR] DÉRIVÉS HÉTÉROBICYCLIQUES D'ACIDE SULFAMOYLBENZOÏQUE EN TANT QU'ANTAGONISTES DE TRPM8
  申请人：RAQUALIA PHARMA INC

  公开号：WO2012042915A1

  公开（公告）日：2012-04-05

  The present invention relates to sulfamoyl benzoic acid heterobicyclic derivatives of the formula (I) or a pharmaceutically acceptable salt thereof or a prodrug thereof, processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of various disorders which are mediated via the TRPM8 receptor.

  本发明涉及式(I)的磺胺基苯甲酸杂双环衍生物或其药学上可接受的盐或前药，以及其制备方法、含有它们的药物组合物以及它们在治疗通过TRPM8受体介导的各种疾病中的用途。
• COMPOUNDS AND THERAPEUTICAL USE THEREOF
  申请人：Cai Xiong Sui

  公开号：US20080004297A1

  公开（公告）日：2008-01-03

  Disclosed are 4-arylamino-quinazolines and analogs thereof effective as activators of caspases and inducers of apoptosis. The compounds of this invention are useful in the treatment of a variety of clinical conditions in which uncontrolled growth and spread of abnormal cells occurs.

  本发明涉及4-芳胺基喹唑啉及其类似物，其作为caspase激活剂和凋亡诱导剂具有有效性。本发明的化合物在治疗各种临床情况中有用，其中发生异常细胞的不受控制的生长和扩散。
• SULFAMOYL BENZOIC ACID HETEROBICYCLIC DERIVATIVES AS TRPM8 ANTAGONISTS
  申请人：Kawamura Kiyoshi

  公开号：US20130210858A1

  公开（公告）日：2013-08-15

  The present invention relates to sulfamoyl benzoic acid heterobicyclic derivatives of the formula (I) or a pharmaceutically acceptable salt thereof or a prodrug thereof, processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of various disorders which are mediated via the TRPM8 receptor.

  本发明涉及公式（I）的磺酰苯甲酸异杂环衍生物或其药学上可接受的盐或前药的制备方法，含有它们的制药组合物以及它们在通过TRPM8受体介导的各种疾病治疗中的应用。
• LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Aissaoui Hamed

  公开号：US20130237525A1

  公开（公告）日：2013-09-12

  The present invention relates to lactam derivatives of formula (I) wherein Y, R 1 , R 2 and R 3 are as described in the description, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as orexin receptor antagonists.

  本发明涉及式(I)的内酰胺衍生物，其中Y、R1、R2和R3如描述中所述，以及它们的制备方法、药学上可接受的盐和它们作为药物的用途，含有一个或多个式(I)化合物的药物组合物，特别是它们作为促进睡眠的药物。
• Sulfamoyl benzoic acid heterobicyclic derivatives as TRPM8 antagonists
  申请人：Kawamura Kiyoshi

  公开号：US08829026B2

  公开（公告）日：2014-09-09

  The present invention relates to sulfamoyl benzoic acid heterobicyclic derivatives of the formula (I) or a pharmaceutically acceptable salt thereof or a prodrug thereof, processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of various disorders which are mediated via the TRPMb8 receptor.

  本发明涉及式(I)的磺酰苯甲酸杂双环衍生物或其药学上可接受的盐或前药的制备方法，含有它们的制药组合物以及它们在治疗通过TRPMb8受体介导的各种疾病中的应用。