5-(溴甲基)-1-甲基-1H-1,2,3-苯并三唑 | 499770-76-2

• 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: 5-(溴甲基)-1-甲基-1H-1,2,3-苯并三唑
• 中文别名: 5-(溴甲基)-1-甲基-1H-1,2,3-苯并噻唑
• 英文名称: 5-(bromomethyl)-1-methyl-1H-benzo[d][1,2,3]triazole
• 英文别名: 5-(bromomethyl)-1-methyl-1H-1,2,3-benzotriazole；5-(bromomethyl)-1-methyl-1H-benzotriazole；5-bromomethyl-1-methyl-1H-benzotriazole；5-(bromomethyl)-1-methylbenzotriazole
• CAS: 499770-76-2
• 化学式: C₈H₈BrN₃
• 分子量: 226.076
• InChiKey: OSUZHHPMRAIJDY-UHFFFAOYSA-N

物化性质

• 熔点：
  120 °C
• 沸点：
  355.7±17.0 °C(Predicted)
• 密度：
  1.66±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 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：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 危险品运输编号：
  UN 3261
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P270,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P405,P501
• 危险性描述：
  H302,H314

SDS

Name:	5-(Bromomethyl)-1-methyl-1h-1 2 3-benzotriazole 90+% Material Safety Data Sheet
Synonym:
CAS:	499770-76-2

Section 1 - Chemical Product MSDS Name:5-(Bromomethyl)-1-methyl-1h-1 2 3-benzotriazole 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
499770-76-2	5-(Bromomethyl)-1-methyl-1H-1,2,3-benz	90+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
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# 499770-76-2: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 115 - 119 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: C8H8BrN3
Molecular Weight: 226.08

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 499770-76-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(Bromomethyl)-1-methyl-1H-1,2,3-benzotriazole - 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, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
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 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# 499770-76-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 499770-76-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 499770-76-2 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：

  5-(溴甲基)-1-甲基-1H-1,2,3-苯并三唑 在 2-叔丁基亚氨基-2-二乙基氨基-1,3-二甲基全氢-1,3,2-二氮杂磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 49.0h， 生成 [2-methyl-1-(3-methyl-3H-benzotriazol-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid methyl ester
  参考文献：
  名称：

  WO2007/68418

  摘要：

  公开号：
• 作为产物：
  描述：

  1-甲基-1H-苯并三唑-5-甲醇 在 三溴化磷 作用下， 以 乙醚 为溶剂， 生成 5-(溴甲基)-1-甲基-1H-1,2,3-苯并三唑
  参考文献：
  名称：

  WO2007/68418

  摘要：

  公开号：

文献信息

• PIPERIDINYL AND PIPERAZINYL MODULATORS OF y-SECRETASE
  申请人：HO Chih Yung

  公开号：US20090105275A1

  公开（公告）日：2009-04-23

  The present invention relates to compounds of Formula I as shown below, wherein the definitions of Het, R 0 , R 1 R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , and R 9 are provided in the specification. Compounds of Formula I are useful for the treatment of diseases associated with γ-secretase activity, including Alzheimer's disease.

  本发明涉及如下所示的公式I的化合物，其中Het，R0，R1，R2，R3，R4，R5，R6，R7，R8和R9的定义在说明书中提供。公式I的化合物对于治疗与γ-分泌酶活性相关的疾病，包括阿尔茨海默病。
• Malaria-Infected Mice Live Until at Least Day 30 after a New Artemisinin-Derived Thioacetal Thiocarbonate Combined with Mefloquine Are Administered Together in a Single, Low, Oral Dose
  作者：Alexander M. Jacobine、Jennifer R. Mazzone、Rachel D. Slack、Abhai K. Tripathi、David J. Sullivan、Gary H. Posner

  DOI：10.1021/jm3009986

  日期：2012.9.13

  and in 21–67% overall yields from the natural trioxane artemisinin, a series of 21 new trioxane C-10 thioacetals was prepared. Upon receiving a single oral dose of only 6 mg/kg of the monomeric trioxane 12c combined with 18 mg/kg of mefloquine hydrochloride, Plasmodium berghei-infected mice survived on average 29.8 days after infection. Two of the four mice in this group had no parasites detectable in

  仅用三个步骤，天然三恶烷青蒿素的总产率为 21-67%，就制备了一系列 21 种新的三恶烷 C-10 硫缩醛。在接受单次口服剂量仅 6 mg/kg 的单体三恶烷12c与 18 mg/kg 的盐酸甲氟喹后，伯氏疟原虫感染的小鼠在感染后平均存活 29.8 天。感染后第 30 天，该组中的四只小鼠中有两只的血液中没有检测到寄生虫，它们表现正常，看起来很健康。其中一只小鼠在第 30 天出现 11% 的血液寄生虫血症，该组中的一只小鼠在第 29 天死亡。具有很高的医学重要性，这种 ACT 化疗的疗效比相同条件下使用作为阳性对照的是流行的三恶烷药物蒿甲醚加盐酸甲氟喹（平均存活时间仅为16.5天）。
• [EN] ORGANIC COMPOUNDS<br/>[FR] COMPOSES ORGANIQUES
  申请人：NOVARTIS AG

  公开号：WO2005123731A2

  公开（公告）日：2005-12-29

  There are provided according to the invention compounds of formula (I), in free or salt form, wherein R1, R2, R3, R4, R5, R6, Q, W, X, m, n and p are as described in the specification, process for preparing them, and their use as pharmaceuticals.

  根据本发明提供了公式（I）的化合物，以自由形式或盐形式提供，其中R1、R2、R3、R4、R5、R6、Q、W、X、m、n和p如规范中所述，以及制备它们的过程，和它们作为药物的用途。
• Pyrrolopyridine Derivatives And Their Use As Crth2 Antagonists
  申请人：Bala Kamlesh Jagdis

  公开号：US20080114022A1

  公开（公告）日：2008-05-15

  There are provided according to the invention compounds of formula (I), in free or salt form, wherein R1, R2, R3, R4, R5, R6, Q, W, X, m, n and p are as described in the specification, process for preparing them, and their use as pharmaceuticals.

  根据本发明提供了公式（I）的化合物，以自由或盐形式提供，其中R1、R2、R3、R4、R5、R6、Q、W、X、m、n和p如规范中所述，制备它们的过程以及它们作为药物的用途。
• Organic Compounds
  申请人：Sandham David Andrew

  公开号：US20080312230A1

  公开（公告）日：2008-12-18

  There are provided according to the invention compounds of formula (I), in free or salt form, wherein R 1 , R 2 R 3 R 4 , R 5 , R 6 , Q, X, m, n, and p are as described in the specification, on process for preparing them, and their use in the manufacture of a medicament for the treatment of neuropathic pain.

  根据本发明，提供了具有式（I）的化合物，以自由或盐形式存在，其中R1，R2R3R4，R5，R6，Q，X，m，n和p如规范中所述，以及制备它们的过程，并将它们用于制造用于治疗神经病性疼痛的药物。