4-(4’-羧苄基)硫代吗啉-1,1-二氧 | 465514-21-0

• 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: 4-(4’-羧苄基)硫代吗啉-1,1-二氧
• 中文别名: 4-[(1,1-二氧代-1lambda6,4-噻嗪-4-基)甲基]苯甲酸
• 英文名称: 4-((1,1-dioxidothiomorpholino)methyl)benzoic acid
• 英文别名: 4-(1,1-dioxothiomorpholinylmethyl)benzoic acid；4-(1,1-dioxo-1λ6-thiomorpholin-4-ylmethyl)-benzoic acid；4-[(1,1-dioxidothiomorpholin-4-yl)methyl]benzoic acid；4-(1,1-dioxothiomorpholin-4-ylmethyl)benzoic acid；4-[(1,1-Dioxo-1,4-thiazinan-4-ium-4-yl)methyl]benzoate
• CAS: 465514-21-0
• 化学式: C₁₂H₁₅NO₄S
• mdl: MFCD03086503
• 分子量: 269.321
• InChiKey: HMVAVIKQXATKEL-UHFFFAOYSA-N

物化性质

• 熔点：
  222 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090

SDS

Name:	4-[(1 1-Dioxo-1lambda~6~ 4-thiazinan-4-yl)methyl]benzoic acid tech Material Safety Data Sheet
Synonym:
CAS:	465514-21-0

Section 1 - Chemical Product MSDS Name:4-[(1 1-Dioxo-1lambda~6~ 4-thiazinan-4-yl)methyl]benzoic acid tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
465514-21-0	4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4		unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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

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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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 465514-21-0: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 220 - 222 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: C12H15NO4S
Molecular Weight: 269.32

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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, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 465514-21-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-[(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]benzoic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 465514-21-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 465514-21-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 465514-21-0 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：

  4-(4’-羧苄基)硫代吗啉-1,1-二氧 在 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Tetrahydrobenzothiophene carboxamides: Beyond the kinase domain and into the fatty acid realm

  摘要：

  A series of tetrahydrobenzothiophene carboxamides, inspired by structural features present in kinase and SCD1 inhibitors, are presented here. Prototype compound 8 (MMDD13) modulates fatty acid elongase and desaturase indexes, lipid accumulation, while preserving kinase inhibitory activity. This chemotype represents a stepping stone towards chemical probes to study the consequences of lipid metabolism modulation through non-redundant pathways. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.08.006
• 作为产物：
  描述：

  methyl 4-((1,1-dioxidothiomorpholino)methyl)benzoate 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 4-(4’-羧苄基)硫代吗啉-1,1-二氧
  参考文献：
  名称：

  WO2016/178092

  摘要：

  公开号：

文献信息

• Modulators of indoleamine 2,3-dioxygenase and methods of using the same
  申请人：Combs P. Andrew

  公开号：US20060258719A1

  公开（公告）日：2006-11-16

  The present invention is directed to modulators of indoleamine 2,3-dioxygenase (IDO), as well as compositions and pharmaceutical methods thereof.

  本发明涉及色氨酸2,3-二氧化酶（IDO）的调节剂，以及其组合物和药用方法。
• A modular flow reactor for performing Curtius rearrangements as a continuous flow process
  作者：Marcus Baumann、Ian R. Baxendale、Steven V. Ley、Nikzad Nikbin、Christopher D. Smith、Jason P. Tierney

  DOI：10.1039/b801631n

  日期：——

  The use of a mesofluidic flow reactor is described for performing Curtius rearrangement reactions of carboxylic acids in the presence of diphenylphosphoryl azide and trapping of the intermediate isocyanates with various nucleophiles.

  描述了使用中流体流动反应器在二苯基磷酰基叠氮化物存在下进行羧酸的库尔修斯重排反应并用各种亲核试剂捕集中间异氰酸酯。
• 1-PHENYL-2-PYRIDINYL ALKYL ALCOHOL DERIVATIVES AS PHOSPHODIESTERASE INHIBITORS
  申请人：CHIESI FARMACEUTICI S.p.A.

  公开号：US20140155391A1

  公开（公告）日：2014-06-05

  Compounds of formula (I) described herein are inhibitors of the phosphodiesterase 4 (PDE4) enzyme and are useful for the prevention and/or treatment of an allergic disease state or a disease of the respiratory tract characterized by airway obstruction.

  本文描述的化合物（I）的公式是磷酸二酯酶4（PDE4）酶的抑制剂，可用于预防和/或治疗由气道阻塞特征的过敏病状态或呼吸道疾病。
• Flow Microwave Technology and Microreactors in Synthesis
  作者：Ian R. Baxendale、Christian Hornung、Steven V. Ley、Juan de Mata Muñoz Molina、Anders Wikström

  DOI：10.1071/ch12365

  日期：——

  A bespoke microwave reactor with a glass containment cell has been developed for performing continuous flow reactions under microwave heating. The prototype unit has been evaluated using a series of standard organic chemical transformations enabling scale-up of these chemical processes. As part of the development, a carbon-doped PTFE reactor insert was utilized to allow the heating of poorly absorbing reaction media, increasing the range of solvents and scope of reactions that can be performed in the device.

  为在微波加热条件下进行连续流反应，我们开发了一种带有玻璃密封舱的定制微波反应器。已利用一系列标准有机化学转化对原型装置进行了评估，从而扩大了这些化学过程的规模。在开发过程中，使用了掺碳聚四氟乙烯反应器插件，以便加热吸收性较差的反应介质，从而扩大了可在该装置中进行的溶剂范围和反应范围。
• ANTI-VIRAL INHIBITORS AND METHODS OF USE
  申请人：Rai Roopa

  公开号：US20090317360A1

  公开（公告）日：2009-12-24

  Disclosed are compounds and compositions of Formula (I), pharmaceutically acceptable salts and solvates thereof, and their uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses.

  本发明揭示了式（I）的化合物和组合物，其药学上可接受的盐和溶剂化物，并且它们的用途是用于治疗由Flaviviridae病毒家族中至少部分介导的病毒感染。