6-氯-1-苯并硫代吡喃-4-酮 1,1-二氧化物 | 90396-06-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫铬烷
• 中文名称: 6-氯-1-苯并硫代吡喃-4-酮 1,1-二氧化物
• 中文别名: 1,1,-二氧代-6-氯-4-硫色满酮；6-氯-1-苯并硫代吡喃-4-酮1,1-二氧化物
• 英文名称: 6-chlorothiochroman-4-one 1,1-dioxide
• 英文别名: 6-chloro-1,1-dioxothiochroman-4-one；6-chlorothiochromanone-S,S-dioxide；6-chloro-1,1-dioxo-1λ⁶-thiochroman-4-one；6-Chlor-1,1-dioxo-1λ⁶-thiochroman-4-on；6-chloro-1,1-dioxo-1λ6-thiochroman-4-one；6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
• CAS: 90396-06-8
• 化学式: C₉H₇ClO₃S
• mdl: MFCD00052999
• 分子量: 230.672
• InChiKey: ZFZPMYLZPMMUQA-UHFFFAOYSA-N

物化性质

• 熔点：
  148-150
• 沸点：
  467.6±45.0 °C(Predicted)
• 密度：
  1.524±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 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：
  59.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2932999099

SDS

Name:	6-Chloro-1 2 3 4-tetrahydro-1lambda~6~-benzothiine-1 1 4-trione 97% Material Safety Data Sheet
Synonym:	-Chlorothiochroman-4-one6-Chlorothiochroman-4-one-1,1-dioxid
CAS:	90396-06-8

Section 1 - Chemical Product MSDS Name:6-Chloro-1 2 3 4-tetrahydro-1lambda~6~-benzothiine-1 1 4-trione 97% Material Safety Data Sheet
Synonym:-Chlorothiochroman-4-one6-Chlorothiochroman-4-one-1,1-dioxid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
90396-06-8	6-Chloro-1,2,3,4-tetrahydro-1lambda~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.

---

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# 90396-06-8: 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 crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 148 - 150 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: C9H7ClO3S
Molecular Weight: 231

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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:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 90396-06-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Chloro-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1,4-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.

---

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# 90396-06-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 90396-06-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 90396-06-8 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：

  6-氯-1-苯并硫代吡喃-4-酮 1,1-二氧化物 在 三(2-氯乙基)胺 、 硫酸 作用下， 以 苯 为溶剂， 生成 7-chloro-1,1-dioxo-1,2,3,5-tetrahydro-1λ⁶-benzo[b][1,4]thiazepin-4-one
  参考文献：
  名称：

  Wuensch,K.-H. et al., Chemische Berichte, 1970, vol. 103, p. 2302 - 2307

  摘要：

  DOI：
• 作为产物：
  描述：

  6-氯硫代苯并二氢吡喃-4-酮 在 双氧水 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 2.0h， 以61%的产率得到6-氯-1-苯并硫代吡喃-4-酮 1,1-二氧化物
  参考文献：
  名称：

  作为组织蛋白酶L抑制剂的硫代苯并二氢吡喃酮硫半碳zone类似物的合成和生化评估。

  摘要：

  通过化学合成制备了一系列36个主要在C-6位官能化的包含硫代苯并二氢吡喃酮分子骨架的thiosemicarbazone类似物，并将其评估为组织蛋白酶L和B的抑制剂。该组中最有希望的抑制剂对组织蛋白酶L具有选择性，并显示出IC50值在低纳摩尔范围内。在几乎所有情况下，硫代苯并二氢吡喃酮硫化物类似物均比其相应的硫代苯并二氢吡喃酮砜衍生物具有更好的组织蛋白酶L抑制作用。毫无例外，所评估的化合物对组织蛋白酶B无活性（IC50> 10000 nM）。最有效的组织蛋白酶L抑制剂（IC50 = 46 nM）被证明是6,7-二氟类似物4。小分子已知的结构-活性关系，

  DOI：

  10.1021/ml200299g

文献信息

• [EN] CYCLOALKYL NITRILE PYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS<br/>[FR] CYCLOALKYLNITRILE PYRAZOLOPYRIDONES UTILISÉES COMME INHIBITEURS DE LA JANUS KINASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014146490A1

  公开（公告）日：2014-09-25

  Compounds of formula I are provided, which are JAK inhibitors and are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  公式I的化合物被提供，这些化合物是JAK抑制剂，对于治疗JAK介导的疾病，如类风湿性关节炎、哮喘、慢性阻塞性肺病（COPD）和癌症等疾病是有用的。
• [EN] CYCLOALKYL NITRILE PYRAZOLO PYRIDONES AS JANUS KINASE INHIBITORS<br/>[FR] PYRIDONES CYCLOALKYLE PYRAZOLO NITRILE EN TANT QU'INHIBITEURS DE JANUS KINASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014146246A1

  公开（公告）日：2014-09-25

  The instant invention provides compounds of formula I which are JAK inhibitors, and as such are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  本发明提供了化合物I的公式，这些化合物是JAK抑制剂，因此可用于治疗JAK介导的疾病，如类风湿关节炎、哮喘、慢性阻塞性肺疾病和癌症。
• IL-12 modulatory compounds
  申请人：Demko Zachary

  公开号：US20060281711A1

  公开（公告）日：2006-12-14

  The invention relates to cyclic hydrazone compounds, compositions including the cyclic hydrazone compounds and methods of using and methods of making thereof. The compounds (and compositions) are useful, inter alia, in modulating IL-12 production and processes mediated by IL-12.

  本发明涉及环状腙类化合物、包括环状腙类化合物的组合物以及使用和制备这些组合物的方法。这些化合物（和组合物）在调节IL-12产生和通过IL-12介导的过程中是有用的。
• Pyrimidine Derivatives and Their Use in Therapy as well as the Use of Pyrimidine Derivatives in the Manufacture of a Medicament for Prevention and/or Treatment of Alzheimer's Disease
  申请人：Andersson Lars

  公开号：US20090105252A1

  公开（公告）日：2009-04-23

  Compounds of formula I wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 and R 9 are as defined in the specification as a base or a pharmaceutically acceptable salt, solvate or solvate of salt thereof, processes for their preparation, new intermediates used therein, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  该专利涉及式I的化合物，其中R1，R2，R3，R4，R5，R6，R7，R8和R9如规范中所定义，作为基础物质或药物可接受的盐，溶剂或其盐的溶剂，以及制备它们的方法，其中使用了新的中间体，含有所述化合物的制药配方以及在治疗中使用所述化合物的用途。
• IL-12 MODULATORY COMPOUNDS
  申请人：Demko Zachary

  公开号：US20110294798A1

  公开（公告）日：2011-12-01

  The invention relates to cyclic hydrazone compounds, compositions including the cyclic hydrazone compounds and methods of using and methods of making thereof. The compounds (and compositions) are useful, inter alia, in modulating IL-12 production and processes mediated by IL-12.

  本发明涉及循环腙类化合物、包括循环腙类化合物的组合物以及使用和制备它们的方法。该化合物（和组合物）可用于调节IL-12的产生和由IL-12介导的过程，因此具有实用价值。