2,2-二氧-1-甲基-2,1-苯并噻唑酮 | 7117-31-9

• 物质功能分类: 生物 - 细胞培养 - 培养基
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 中文名称: 2,2-二氧-1-甲基-2,1-苯并噻唑酮
• 中文别名: 2,2-二氧代-1-甲基-2,1-苯并噻嗪-4(3H-)-酮
• 英文名称: 1-methyl-2,2-dioxo-2,3-dihydro-1H-2λ⁶-benzo[c][1,2]thiazin-4-one
• 英文别名: 1-methyl-4-oxo-3,4-dihydro-1H-2λ⁶,1-benzothiazine-2,2-dione；1-methyl-2,2-dioxo-2,3-dihydro-1H-2λ(6)-benzo[c][1,2]thiazin-4-one；1-methyl-1H-benzo[c][1,2]thiazin-4(3H)-one 2,2-dioxide；1-methyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide；2,2-dioxo-1-methyl-2,1-benzothiazin-4(3H)-one；mBTD；1-methyl-2,2-dioxo-2λ6,1-benzothiazin-4-one
• CAS: 7117-31-9
• 化学式: C₉H₉NO₃S
• mdl: MFCD00067994
• 分子量: 211.241
• InChiKey: SLAAUAZTLUBBDB-UHFFFAOYSA-N

物化性质

• 熔点：
  117-118 °C
• 沸点：
  379.3±45.0 °C(Predicted)
• 密度：
  1.404±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  62.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 储存条件：
  储存温度应维持在2-8°C，并需密封保存。

SDS

Name:	1-Methyl-1 2 3 4-tetrahydro-2lambda~6~ 1-benzothiazine-2 2 4-trione Material Safety Data Sheet
Synonym:	3,4-Dihydro-1-methyl-2,2,4-trioxobenzo[c]-2,1-triazin
CAS:	7117-31-9

Section 1 - Chemical Product MSDS Name:1-Methyl-1 2 3 4-tetrahydro-2lambda~6~ 1-benzothiazine-2 2 4-trione Material Safety Data Sheet
Synonym:3,4-Dihydro-1-methyl-2,2,4-trioxobenzo[c]-2,1-triazin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7117-31-9	1-Methyl-1,2,3,4-tetrahydro-2lambda~6~	97%	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# 7117-31-9: 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 - off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 119 - 122 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: C9H9NO3S
Molecular Weight: 211

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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# 7117-31-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methyl-1,2,3,4-tetrahydro-2lambda~6~,1-benzothiazine-2,2,4-trione - 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# 7117-31-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7117-31-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7117-31-9 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：

  2,2-二氧-1-甲基-2,1-苯并噻唑酮 在 氢氧化钾 、 PPA 作用下， 以 甲苯 为溶剂， 反应 6.25h， 生成 5-methyl-2-acetyl-5H,11H-pyrrolo<4,3-c>thiopyrano<3,2-c><2,1>benzothiazine 4,4-dioxide
  参考文献：
  名称：

  新的杂环系统。十三†。7,11-二硫杂氮类固醇类似物‡

  摘要：

  从新的三环，6-甲基-4-氧代-3,4-二氢-2 H，6 H-硫代吡喃并[3,2- c ] [2,1]苯并噻嗪5开始，已经完成了标题化合物的合成。，5-二氧化物（III）。将该化合物转化为乙醛酸酯VI，β-酮酯IX，二氟化物络合物XIII和烯胺酮XXIV，通过肼，羟胺和甘氨酸处理，得到7,11-二硫杂氮杂甾类类似物。通过分别用氯丙酮和肼处理，还从酮VIII和β-二酮X中获得了一些意想不到的产物。

  DOI：

  10.1002/jhet.5570190514
• 作为产物：
  描述：

  2-氨基苯甲酸乙酯 在 吡啶 、 sodium hydride 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 33.0h， 生成 2,2-二氧-1-甲基-2,1-苯并噻唑酮
  参考文献：
  名称：

  아마이드 유도체 화합물

  摘要：

  本发明的一个方面涉及酰胺衍生物化合物或苯并[c][1,2]硫氮杂环衍生物化合物，其前体药物，其立体异构体，其药学上允许的盐，其水合物或其溶剂化合物。本发明的另一个方面涉及作为蛋白酶分解酶活性受体-2抑制剂的组合物，其中食品组合物，化妆品组合物或药学组合物在一个方面中。

  公开号：

  KR20150044675A

文献信息

• N-alkyl-4-chloro-1H-benzo[c][1,2]thiazine-3-carbaldehyde-2,2-dioxides-New functional benzothiazine derivatives
  作者：Yulian Volovenko、Tatyana Volovnenko、Kirill Popov

  DOI：10.1002/jhet.5570440627

  日期：2007.11

  A synthesis of N-alkyl-4-chloro-1H-benzo[c][1,2]thiazine-3-carbaldehyde-2,2-dioxides is described. Reactivity of new β-chloroaldehydes is investigated, a number of novel benzo[c][1,2]thiazine derivatives are synthesized and characterized using 1H, 13C-NMR, MS and elemental analysis.

  描述了N-烷基-4-氯-1 H-苯并[ c ] [1,2]噻嗪-3-甲醛2-，2-二氧化物的合成。研究了新型β-氯醛的反应活性，合成了许多新型苯并[ c ] [1,2]噻嗪衍生物，并使用1 H，13 C-NMR，MS和元素分析对其进行了表征。
• A ‘sulfonyl-azide-free’ (SAFE) aqueous-phase diazo transfer reaction for parallel and diversity-oriented synthesis
  作者：Dmitry Dar’in、Grigory Kantin、Mikhail Krasavin

  DOI：10.1039/c9cc02042j

  日期：——

  Diazo transfer reactions are notoriously associated with the use of potentially explosive sulfonyl azides. The first ‘sulfonyl-azide-free’ (SAFE) protocol for producing diazo compounds from their active-methylene precursors via the Regitz diazo transfer reaction was developed and has displayed a remarkable substrate scope. It can be applied to generating arrays of diazo compounds for further evolution

  众所周知，重氮转移反应与潜在爆炸性磺酰叠氮化物的使用有关。研发了第一个通过Regitz重氮转移反应从其活性亚甲基前体生产重氮化合物的“无磺酰叠氮”（SAFE）方案，该方案已显示出显着的底物范围。它可用于产生重氮化合物的阵列，以通过组合化学和一系列支架产生的转化进一步进化。
• Profiling the reactivity of cyclic C-nucleophiles towards electrophilic sulfur in cysteine sulfenic acid
  作者：Vinayak Gupta、Kate S. Carroll

  DOI：10.1039/c5sc02569a

  日期：——

  Oxidation of a protein cysteine thiol to sulfenic acid, termedS-sulfenylation, is a reversible post-translational modification that plays a crucial role in regulating protein function and is correlated with disease states.

  蛋白质半胱氨酸硫醇氧化为硫酸基，称为S-硫酰基化，是一种可逆的翻译后修饰，对调节蛋白质功能起着至关重要的作用，并与疾病状态相关。
• Synthesis, X-ray crystal and monoamine oxidase inhibitory activity of 4,6-dihydrobenzo[c]pyrano[2,3-e][1,2]thiazine 5,5-dioxides: In vitro studies and docking analysis
  作者：Shakeel Ahmad、Saquib Jalil、Sumera Zaib、Sana Aslam、Matloob Ahmad、Azhar Rasul、Muhammad Nadeem Arshad、Sadia Sultan、Abdul Hameed、Abdullah M. Asiri、Jamshed Iqbal

  DOI：10.1016/j.ejps.2019.02.007

  日期：2019.4

  malononitrile and substituted benzaldehydes for the synthesis of two new series of pyranobenzothiazines (6a-r and 7a-r). The synthesized compounds were screened as selective inhibitors of monoamine oxidase A and monoamine oxidase B. The in vitro results suggested that compound 6d and 7q are the selective inhibitors of monoamine oxidase A, however, the selective and potent inhibitors of monoamine oxidase B included

  我们报告了两个系列的2-氨基-6-苄基-4-苯基-4,6-二氢苯并[c]吡喃并[2,3-e] [1,2]噻嗪-3-腈的合成和生物学评估5,5-二氧化物和2-氨基-6-甲基-4-苯基-4,6-二氢苯并[c]吡喃并[2,3-e] [1,2]噻嗪-3-腈5，5-二氧化物。合成方法涉及从邻氨基苯甲酸甲酯开始的多步反应，再与甲烷磺酰氯偶联。使反应产物进行N-苄基化和N-甲基化反应，然后用氢化钠闭环，从而形成各自的2，1-苯并噻嗪2，2-二氧化物。使这些2，1-苯并噻嗪前体与丙二腈和取代的苯甲醛进行多组分反应，以合成两个新系列的吡喃苯并噻嗪（6a-r和7a-r）。筛选合成的化合物作为单胺氧化酶A和单胺氧化酶B的选择性抑制剂。体外结果表明，化合物6d和7q是单胺氧化酶A的选择性抑制剂，然而，单胺氧化酶B的选择性和有效抑制剂包括化合物6h和7r。此外，注意到一些双重抑制剂，例如7l对两种同工酶都具有更高的
• 2,1-Benzothiazine 2,2-Dioxides. 1. Synthesis, Structure, and Analgesic Activity of 1-R-4-Hydroxy-2,2-Dioxo-1H-2λ6,1-Benzothiazine-3-Carboxylic Acid Esters
  作者：I. V. Ukrainets、L. A. Petrushova、S. P. Dzyubenko

  DOI：10.1007/s10593-013-1388-9

  日期：2013.12

  A preparative method for the synthesis of a series of 1-R-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylates has been developed. The special features of the steric structure for compounds of this class have been studied on the example of the 1-N-methyl derivative. Results of studying the analgesic properties of the substances obtained are given.

  一系列1-R-4-羟基-2,2-二氧代-1-的合成制备方法的ħ -2λ 6，1-苯并噻嗪-3-羧酸盐已被开发出来。在1-N-甲基衍生物的实例上已经研究了这类化合物的空间结构的特殊特征。给出了研究所得物质的镇痛特性的结果。