5-溴-2-甲基苯甲醛 | 90050-59-2

• 物质功能分类: 化学试剂 - 有机试剂 - 芳香醛(含缩醛,半缩醛)
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-溴-2-甲基苯甲醛
• 中文别名: 2-甲基-5-溴苯甲醛
• 英文名称: 5-bromo-2-methylbenzaldehyde
• 英文别名: 2-methyl-5-bromobenzaldehyde
• CAS: 90050-59-2
• 化学式: C₈H₇BrO
• 分子量: 199.047
• InChiKey: YILPAIKZHXATHY-UHFFFAOYSA-N

物化性质

• 熔点：
  45.0 to 49.0 °C
• 沸点：
  172°C/85mmHg(lit.)
• 密度：
  1.490±0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  温度：2-8°C，保持惰性气体氛围。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-methylbenzaldehyde
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: 5-Bromo-2-methylbenzaldehyde
CAS number: 90050-59-2

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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: C8H7BrO
Molecular weight: 199.0

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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, hydrogen bromide.

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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：

  5-溴-2-甲基苯甲醛 在 碘 、 sodium methylate 、 methyloxirane 作用下， 以 四氢呋喃 、 甲醇 、 苯 为溶剂， 反应 7.75h， 生成 1-甲基菲
  参考文献：
  名称：

  New Molecular Devices:  In Search of a Molecular Ratchet

  摘要：

  The triptycene-substituted [3]- and [4]helicenes 1 and 2 were examined as possible molecular versions of mechanical ratchets, where the triptycene serves as the ratchet wheel and the helicenes as pawl and spring. The syntheses of 1 and 2b are described. H-1 NMR was employed to examine rotation around the triptycene/helicene single bond; at 20 degrees C rotation is frozen for both 1 and 2b, but the NMR of 1 revealed a plane of symmetry, indicating that 1 cannot function as a unidirectional ratchet. In contrast, NMR revealed that, like a ratchet, triptycyl[4]helicene 2b lacks the symmetry of 1 and has a barrier to rotation of 24.5 kcal/mol, but spin polarization transfer NMR experiments indicated the triptycene in 2b nonetheless rotates equally in both directions. That outcome is rationalized from the standpoint of thermodynamics.

  DOI：

  10.1021/jo9723218
• 作为产物：
  描述：

  2-甲基苯甲醛 在 aluminum (III) chloride 、 溴 作用下， 以 二氯甲烷 为溶剂， 以26%的产率得到5-溴-2-甲基苯甲醛
  参考文献：
  名称：

  2-磷酸[7]螺烯的合成，一种具有末端膦环的螺烯

  摘要：

  已经探索了针对含有末端膦环的磷酸螺旋烯的合成策略。4-phenyl-6-methyl-2-phospha[7]helicene 由起始 2-溴苯并[ c ]菲在 12 个步骤中以 12% 的总产率制备。合成方法包括在光环化形成最终的螺旋骨架之前引入磷功能，然后形成磷六环。通过 X 射线晶体学证实了具有末端膦环的第一个 phosphahelicene 的结构。

  DOI：

  10.1021/acs.orglett.2c01723

文献信息

• [EN] NOVEL TETRAHYDROQUINOLINE DERIVATIVES<br/>[FR] DÉRIVÉS INÉDITS DE LA TÉTRAHYDROQUINOLINE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2012101068A1

  公开（公告）日：2012-08-02

  A compound of formula (I) or a pharmaceutically acceptable salt or ester thereof, wherein R1 to R8, A1 to A3 have the significance given in claim 1, can be used as AMPK modulators for treating obesity, hyperglycemia or type 2 diabetes.

  化合物的化学式（I）或其药用可接受的盐或酯，其中R1至R8，A1至A3具有权利要求1中给定的含义，可用作AMPK调节剂，用于治疗肥胖症、高血糖或2型糖尿病。
• Orally active ghrelin receptor inverse agonists and their actions on a rat obesity model
  作者：Bitoku Takahashi、Hideaki Funami、Takehiko Iwaki、Hiroshi Maruoka、Makoto Shibata、Makoto Koyama、Asako Nagahira、Yoshiyuki Kamiide、Satomi Kanki、Yoshiyuki Igawa、Tsuyoshi Muto

  DOI：10.1016/j.bmc.2015.05.047

  日期：2015.8

  A series of 2-alkylamino nicotinamide analogs was prepared as orally active ghrelin receptor (ghrelinR) inverse agonists. Starting from compound 1, oral bioavailability was improved by modifying metabolically unstable sites and reducing molecular weight. Brain-permeable compound 33 and compound 24 with low brain permeability were tested in rat models of obesity; 30 mg/kg of compound 33 suppressed weight

  制备一系列2-烷基氨基烟酰胺类似物作为口服活性生长素释放肽受体（ghrelinR）反向激动剂。从化合物1开始，通过修饰代谢不稳定的位点并降低分子量，改善了口服生物利用度。在肥胖症的大鼠模型中测试了具有低脑通透性的脑通透性化合物33和化合物24；30 mg / kg的化合物33抑制了体重增加。PK / PD分析显示，ghrelinR反向激动剂的抗肥胖作用取决于他们的大脑浓度。
• AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS
  申请人：Acucela, Inc.

  公开号：US20160193181A1

  公开（公告）日：2016-07-07

  Provided are amine derivative compounds, pharmaceutical compositions thereof, and methods of treating ophthalmic diseases and disorders, such as age-related macular degeneration and Stargardt's Disease, using said compounds and compositions.

  提供的是胺衍生物化合物、其药物组合物，以及使用所述化合物和组合物治疗眼科疾病和障碍的方法，例如年龄相关的黄斑变性和斯达格特病。
• IMIDAZOPYRAZINES AS LSD1 INHIBITORS
  申请人：Incyte Corporation

  公开号：US20160009720A1

  公开（公告）日：2016-01-14

  The present invention is directed to imidazo[1,2-a]pyrazine derivatives which are LSD1 inhibitors useful in the treatment of diseases such as cancer.

  本发明涉及咪唑并[1,2-a]吡嗪衍生物，这些衍生物是LSD1抑制剂，可用于治疗癌症等疾病。
• [EN] PI4KIIIBETA INHIBITORS<br/>[FR] INHIBITEURS DE PI4KIIIBÊTA
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2019141694A1

  公开（公告）日：2019-07-25

  The invention relates to compounds of formula (I) which are inhibitors of kinase activity, pharmaceutical formulations containing the compounds and their uses in treating and preventing viral infections and disorders caused or exacerbated by the viral infection wherein R1, R2, R3, R4a, R4b, R4c, R5, W, X, Y and Z are defined herein.

  这项发明涉及式(I)的化合物，这些化合物是激酶活性的抑制剂，包含这些化合物的药物配方以及它们在治疗和预防病毒感染及由病毒感染引起或加重的疾病中的用途，其中R1、R2、R3、R4a、R4b、R4c、R5、W、X、Y和Z在此处定义。