3-(2-甲基-4-嘧啶基)苯磺酰氯 | 465514-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 3-(2-甲基-4-嘧啶基)苯磺酰氯
• 中文别名: 3-(2-甲基-4-嘧啶)苯磺酰氯
• 英文名称: 3-(2-methyl-4-pyrimidinyl)benzenesulfonyl chloride
• 英文别名: 3-(2-Methylpyrimidin-4-yl)benzene-1-sulfonylchloride；3-(2-methylpyrimidin-4-yl)benzenesulfonyl chloride
• CAS: 465514-07-2
• 化学式: C₁₁H₉ClN₂O₂S
• 分子量: 268.724
• InChiKey: ZLLPUDLQNCNHFM-UHFFFAOYSA-N

物化性质

• 熔点：
  174 °C
• 沸点：
  428.1±28.0 °C(Predicted)
• 密度：
  1.384±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  4

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
• 海关编码：
  2933599090
• 储存条件：
  存储条件：2-8°C，干燥

SDS

Name:	3-(2-Methyl-4-pyrimidinyl)benzenesulfonyl chloride 90+% Material Safety Data Sheet
Synonym:
CAS:	465514-07-2

Section 1 - Chemical Product MSDS Name:3-(2-Methyl-4-pyrimidinyl)benzenesulfonyl chloride 90+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
465514-07-2	3-(2-Methyl-4-pyrimidinyl)benzenesulfo	90+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
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:
Vacuum or sweep up material and place into a suitable disposal 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# 465514-07-2: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 113 - 114 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: C11H9ClN2O2S
Molecular Weight: 268.72

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 465514-07-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Methyl-4-pyrimidinyl)benzenesulfonyl chloride - 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, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
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# 465514-07-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 465514-07-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 465514-07-2 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：

  2-氨基-4-(4-氯苯基)噻唑 、 3-(2-甲基-4-嘧啶基)苯磺酰氯 在 吡啶 作用下， 反应 8.0h， 以38%的产率得到N-[4-(4-chlorophenyl)thiazol-2-yl]-3-(2-methylpyrimidin-4-yl)benzenesulfonamide
  参考文献：
  名称：

  开发和评估衍生自片段的选择性可逆LSD1抑制剂†

  摘要：

  通过扩大由基于2466种化合物的高浓度生化片段筛选得到的命中值，已开发出两个系列的氨基噻唑类作为赖氨酸特异性脱甲基酶1（LSD1）的可逆抑制剂。通过合成，最初片段命中的效力提高了32倍，在生化分析中，一系列化合物显示出清晰的结构-活性关系和抑制活性，范围为7至187μM。该系列还显示出对相关的FAD依赖性酶单胺氧化酶A（MAO-A）的选择性。尽管已报道了各种各样的LSD1不可逆抑制剂具有低纳摩尔范围的活性，但这项工作代表了具有SAR透明且对MAO-A具有选择性的LSD1可逆小分子抑制剂的第一个报道实例，并可以为开发更有效的可逆抑制剂提供平台。在此，我们还报告了使用最近开发的基于细胞的测定法来分析LSD1抑制剂的情况，并介绍了我们自己的化合物以及最近描述的可逆LSD1抑制剂的选择结果。

  DOI：

  10.1039/c3md00226h

文献信息

• [EN] ALPHA-SUBSTITUTED N-SULFONYL GYLCINE AMIDES ANTAGONISTS OF CCR10, COMPOSITIONS CONTAINING THE SAME AND METHODS FOR USING THEM<br/>[FR] N-SULFONYLGLYCINAMIDES ALPHA-SUBSTITUÉS ANTAGONISTES DU CCR10, COMPOSITIONS LES CONTENANT, ET LEURS PROCÉDÉS D'UTILISATION
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2009142984A1

  公开（公告）日：2009-11-26

  Disclosed is a compound of formula (I). Wherein R1, R2 Ar and Cy are as defined herein, or a pharmaceutically acceptable salt thereof. Also disclosed are pharmaceutical compositions of the compound of formula (I), methods of making the compounds of formula I, and methods of using the compounds of formula (I) to treat a disorder associated with activation of CCR10.

  公开的是式（I）的化合物。其中，R1、R2、Ar和Cy如本文所定义，或其药学上可接受的盐。还公开了式（I）化合物的药物组合物，制备式I化合物的方法，以及使用式（I）化合物治疗与CCR10激活相关的疾病的方法。
• Structure–activity relationship studies of a novel series of anthrax lethal factor inhibitors
  作者：Sherida L. Johnson、Li-Hsing Chen、Elisa Barile、Aras Emdadi、Mojgan Sabet、Hongbin Yuan、Jun Wei、Donald Guiney、Maurizio Pellecchia

  DOI：10.1016/j.bmc.2009.03.040

  日期：2009.5

  We report on the identification of a novel small molecule inhibitor of anthrax lethal factor using a high-throughput screening approach. Guided by molecular docking studies, we carried out structure–activity relationship (SAR) studies and evaluated activity and selectivity of most promising compounds in in vitro enzyme inhibition assays and cellular assays. Selected compounds were further analyzed

  我们报告了使用高通量筛选方法鉴定炭疽致死因子的新型小分子抑制剂。在分子对接研究的指导下，我们进行了构效关系 (SAR) 研究，并在体外酶抑制试验和细胞试验中评估了最有希望的化合物的活性和选择性。对所选化合物的体外 ADME 特性进行了进一步分析，这使我们能够选择两种化合物进行进一步的初步体内功效研究。所提供的数据代表了进一步药理学和药物化学优化的基础，这些优化可能会产生新的抗炭疽疗法。
• [EN] 2-SULFONYLAMINO-4-HETEROARYL BUTYRAMIDE ANTAGONISTS OF CCR10<br/>[FR] ANTAGONISTES DE 2-SULFONYLAMINO-4-HÉTÉROARYL BUTYRAMIDE DE CCR10
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2009126675A1

  公开（公告）日：2009-10-15

  This invention relates to a compound of formula (I) and the pharmaceutically acceptable salts thereof wherein R1, R2, R4. Ar and Het are as defined herein. The invention also relates to methods of using the compound of formula (I) to treat a diseases and disorders that are mediated or sustained through the activity of CCR10.

  本发明涉及一种具有式（I）的化合物及其药学上可接受的盐，其中R1、R2、R4、Ar和Het如本文中所定义。该发明还涉及使用式（I）的化合物治疗通过CCR10活性介导或维持的疾病和紊乱的方法。
• Pyrrolopyridine Compounds, Method of Making Them and Uses Thereof
  申请人：Boubia Benaissa

  公开号：US20080200495A1

  公开（公告）日：2008-08-21

  Pyrrolopyridine compounds corresponding to formula (I): as defined in the claims, pharmaceutically acceptable salts thereof, the process for preparing such compounds, pharmaceutical compositions containing such compounds, and their use as pharmacologically active substances, especially in the treatment of hypertriglyceridemia, hyperlipidemia, hypercholesterolemia, diabetes, endothelial dysfunction, cardiovascular diseases, inflammatory diseases and neurodegenerative diseases.

  与公式（I）中定义的吡咯吡啶化合物相应的药用盐，制备这类化合物的方法，含有这类化合物的药物组合物，以及它们作为药理活性物质的用途，特别是在治疗高甘油三酯血症、高脂血症、高胆固醇血症、糖尿病、内皮功能障碍、心血管疾病、炎症性疾病和神经退行性疾病方面。
• N-SULFONYL THIAZOLYLPIPERAZINE DERIVATIVES AND RELATED N-SULFONYL HETEROCYCLIC DERIVATIVES FOR THE TREATMENT OF NEURO DEGENERATIVE DISEASES
  申请人：GRIFFIOEN Gerard

  公开号：US20100197703A1

  公开（公告）日：2010-08-05

  This invention provides thiazolylpiperazine derivatives, and N-sulfonyl heterocyclic derivatives including phenyl- and benzyl-thiazolylpiperidine derivatives, and pharmaceutically acceptable salts thereof, which are useful active ingredients for administration in a method for the treatment of an α-synucleopathy such as Parkinson's disease, diffuse Lewy body disease, traumatic brain injury, amyotrophic lateral sclerosis, Niemann-Pick disease, Hallervorden-Spatz syndrome, Down syndrome, neuroaxonal dystrophy, multiple system atrophy and Alzheimer's disease. This invention also provides methods for making such derivatives, and pharmaceutical compositions including such derivatives together with pharmaceutically acceptable excipients.

  该发明提供了噻唑基哌嗪衍生物，以及包括苯基和苄基噻唑基哌啶衍生物的N-磺酰杂环衍生物，以及其药学上可接受的盐，这些是用于治疗α-突触核蛋白病的有效活性成分，如帕金森病、弥漫性小体病、创伤性脑损伤、肌萎缩侧索硬化症、尼曼-匹克病、哈勒沃登-施帕茨综合征、唐氏综合征、神经轴突萎缩、多系统萎缩和阿尔茨海默病的治疗方法。该发明还提供了制备这些衍生物的方法，以及包括这些衍生物和药学上可接受的辅料的药物组合物。