2,2-二甲基-6-色烷磺酰氯 | 131880-55-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 中文名称: 2,2-二甲基-6-色烷磺酰氯
• 中文别名: 2,2-二甲基-6-色满磺酰氯
• 英文名称: 2,2-dimethylchromane-6-sulfonyl chloride
• 英文别名: 2,2-dimethylchroman-6-sulfonyl chloride；3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-6-yl-sulfonyl chloride；3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-6-sulfonyl chloride；2,2-dimethyl-3,4-dihydro-2H-chromene-6-sulfonyl chloride；2,2-Dimethyl-6-Chromanesulfonyl Chloride；2,2-dimethyl-3,4-dihydrochromene-6-sulfonyl chloride
• CAS: 131880-55-2
• 化学式: C₁₁H₁₃ClO₃S
• mdl: MFCD03407324
• 分子量: 260.741
• InChiKey: UUQKIRXYJVLZAJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi,C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P280,P301+P310+P330+P331,P303+P361+P353+P310,P304+P340+P310,P305+P351+P338+P310,P363,P405,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H314

SDS

Name:	2 2-Dimethyl-6-chromanesulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	131880-55-2

Section 1 - Chemical Product MSDS Name:2 2-Dimethyl-6-chromanesulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
131880-55-2	2,2-Dimethyl-6-chromanesulfonyl chlori	97%	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. Store under nitrogen.

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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# 131880-55-2: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 88 - 91 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: C11H13ClO3S
Molecular Weight: 260.74

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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, bases, amines.
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# 131880-55-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,2-Dimethyl-6-chromanesulfonyl 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# 131880-55-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 131880-55-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 131880-55-2 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：

  2,2-二甲基-6-色烷磺酰氯 在 4-二甲氨基吡啶 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 3.0h， 生成 tert-butyl 2-(N-(4-bromo-3-methylbenzyl)-2,2-dimethylchroman-6-sulfonamido)acetate
  参考文献：
  名称：

  Glycine Chroman-6-Sulfonamides for Use as Inhibitors of Diacylglycerol Lipase

  摘要：

  本公开涉及一般可抑制DAGLα和/或β活性的化合物，包括这些化合物的组合物，以及抑制DAGLα和/或β活性的方法。

  公开号：

  US20110207772A1
• 作为产物：
  描述：

  2,2,-二甲基-2H-苯并吡喃 、 氢化肉桂酸内酯 、 香豆素 、 氯磺酸 、 五氯化磷 在 氩 、 ice water 、 二氯甲烷 、 水 、 magnesium sulfate 作用下， 以 二氯甲烷 、 正己烷 为溶剂， 反应 2.0h， 生成 2,2-二甲基-6-色烷磺酰氯
  参考文献：
  名称：

  Benzheterocyclyl sulphones

  摘要：

  本发明涉及式I的新型、具有药用价值的苯杂环磺酰基化合物：##STR1## 其中环A可以具有可选的卤素、(1-4C)烷基或氟代(1-4C)烷基取代基；X是氧，或者是式--S(O).sub.n --或--NR.sup.1--的基团，其中n为0、1或2，R.sup.1是氢、(1-4C)烷基、(1-6C)脂肪酰基、苯甲酰基或苯基(1-4C)烷基，最后两种基团可以选用取代基；Y是定义如下的各种连接基团，例如乙烯或三亚甲基；而且基团--SO.sub.2 CH.sub.2 NO.sub.2位于环A的位置a、b或c；以及其非毒性物质。本发明的其他方面包括通过类似的方法生产新型化合物和新型化合物的制药组合物，用于治疗糖尿病并发症。

  公开号：

  US05185452A1

文献信息

• Substituted Disulfonamide Compounds
  申请人：REICH Melanie

  公开号：US20100152158A1

  公开（公告）日：2010-06-17

  Substituted disulfonamide compounds corresponding to formula I: In which R 1 , R 2 , R 3 , R 4a , R 4b , R 5a , R 5b , R 8 , R 9a , R 9b , R 10 , R 11 , a, b, s, t and A have defined meanings, pharmaceutical compositions containing one or more such compounds, processes for preparing such compounds, and a method of using such compounds for the treatment or inhibition of pain and/or other conditions mediated by the bradykinin receptor 1 (BR1).

  将对应于公式I的取代二磺酰胺化合物： 其中R 1 ，R 2 ，R 3 ，R 4a ，R 4b ，R 5a ，R 5b ，R 8 ，R 9a ，R 9b ，R 10 ，R 11 ，a，b，s，t和A具有定义的含义，包含一种或多种此类化合物的药物组合物，制备这种化合物的方法，以及使用这种化合物治疗或抑制由激肽酶受体1（BR1）介导的疼痛和/或其他病症的方法。
• Discovery of Glycine Sulfonamides as Dual Inhibitors of <i>sn</i>-1-Diacylglycerol Lipase α and α/β-Hydrolase Domain 6
  作者：Freek J. Janssen、Hui Deng、Marc P. Baggelaar、Marco Allarà、Tom van der Wel、Hans den Dulk、Alessia Ligresti、Annelot C. M. van Esbroeck、Ross McGuire、Vincenzo Di Marzo、Herman S. Overkleeft、Mario van der Stelt

  DOI：10.1021/jm500681z

  日期：2014.8.14

  hydrolases with activity-based protein profiling (ABPP). We found that (i) DAGL-α tolerates a variety of biaryl substituents, (ii) the sulfonamide is required for inducing a specific orientation of the 2,2-dimethylchroman substituent, and (iii) a carboxylic acid is essential for its activity. ABPP revealed that the sulfonamide glycine inhibitors have at least three off-targets, including α/β-hydrolase domain

  锡-1-二酰基甘油脂肪酶α（DAGL-α）是负责在中枢神经系统中产生内源性大麻素2-花生四烯酸甘油酯的主要酶。甘氨酸磺酰胺最近通过高通量筛选活动被鉴定为该酶的新型抑制剂。在这里，我们报道了基于活性蛋白轮廓分析（ABPP）的甘氨酸磺酰胺抑制剂及其在脑膜蛋白组全选择性对丝氨酸水解酶的首次结构-活性关系研究。我们发现（i）DAGL-α可耐受多种联芳基取代基，（ii）磺酰胺是诱导2，2-二甲基苯并二氢吡喃取代基的特定取向所必需的，并且（iii）羧酸对于其活性是必不可少的。ABPP透露，磺酰胺甘氨酸抑制剂具有至少三个脱靶点，包括α/β水解酶结构域6（ABHD6）。最后，我们将LEI-106确定为有效的DAGL-α/ ABHD6双重抑制剂，这使该化合物成为发现饮食引起的肥胖和代谢综合征的新分子疗法的潜在先导。
• Structure activity relationship studies on chemically non-reactive glycine sulfonamide inhibitors of diacylglycerol lipase
  作者：Louis S. Chupak、Xiaofan Zheng、Shuanghua Hu、Yazhong Huang、Min Ding、Martin A. Lewis、Ryan S. Westphal、Yuval Blat、Andrea McClure、Robert G. Gentles

  DOI：10.1016/j.bmc.2016.02.006

  日期：2016.4

  that reversibly inhibit diacylglycerol (DAG) lipases are reported. Detailed herein are the structure activity relationships, profiling characteristics and physico-chemical properties for the first reported series of DAG lipase (DAGL) inhibitors that function without covalent attachment to the enzyme. Highly potent examples are presented that represent valuable tool compounds for studying DAGL inhibition

  报道了可逆地抑制二酰基甘油（DAG）脂肪酶的N-苄基取代的甘氨酸磺酰胺。本文详细介绍了第一个报道的系列DAG脂肪酶（DAGL）抑制剂的结构活性关系，分析特征和理化性质，这些抑制剂在未与酶共价连接的情况下起作用。提出了非常有力的例子，这些例子代表了研究DAGL抑制作用的有价值的工具化合物，并构成了未来药物化学研究的重要线索。
• AZA-ARYL 1H-PYRAZOL-1-YL BENZENE SULFONAMIDES
  申请人：ChemoCentryx, Inc.

  公开号：US20180009797A1

  公开（公告）日：2018-01-11

  Compounds are provided that act as potent antagonists of the CCR(9) receptor for treating Sjogren's syndrome. The compounds are generally aryl sulfonamide derivatives and are useful in pharmaceutical compositions.

  提供了作为治疗Sjogren综合征的CCR(9)受体的有效拮抗剂的化合物。这些化合物通常是芳基磺酰胺衍生物，并且在制药组合物中很有用。
• [EN] CATHEPSIN C INHIBITORS<br/>[FR] INHIBITEURS DE LA CATHEPSINE C
  申请人：GLAXO GROUP LTD

  公开号：WO2009129370A1

  公开（公告）日：2009-10-22

  What is disclosed herein are compounds of the following formula (I); or a salt thereof wherein Ar is a monocyclic heteroaromatic ring, a bicyclic heteroaromatic ring or a bicyclic heterocycloalkylaromatic ring.

  本文披露的是以下化合物的结构（I）；或其盐，其中Ar是单环杂芳环、双环杂芳环或双环杂环烷基芳环。