1,3-二(甲苯磺酰氧基)-2,2-二甲基丙烷 | 22308-12-9

• 物质功能分类: 化学试剂 - 有机试剂 - 甲苯磺酸酯
• 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: 1,3-二(甲苯磺酰氧基)-2,2-二甲基丙烷
• 中文别名: 1,3-双(甲苯磺酰氧基)-2,2-二甲基丙烷；2,2-二甲基-1,3-丙二醇双(对甲苯磺酸)酯；1,3-双(对甲苯磺酰氧基)-2,2-二甲基丙烷；2,2-二甲基-1,3-丙二醇二甲苯磺酸盐
• 英文名称: 1,3-bis((p-toluenesulfonyl)oxy)-2,2-dimethylpropane
• 英文别名: 2,2-dimethylpropane-1,3-diyl-bis-(4-methylbenzenesulfonate)；2,2-dimethylpropane-1,3-diyl bis(4-methylbenzenesulfonate)；bis-(toluene-p-sulphonate) of 2,2-dimethylpropane-1,3-diol；2,2-dimethylpropane-1,3-diylbis(4-methylbenzenesulfonate)；2,2-Dimethyl-1,3-propandiyl-bis(p-toluolsulfonat)；2,2-Dimethyl-1,3-propandiyl-di(p-toluolsulfonat)；1,3-Bis(tosyloxy)-2,2-dimethylpropane；[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
• CAS: 22308-12-9
• 化学式: C₁₉H₂₄O₆S₂
• mdl: MFCD00110766
• 分子量: 412.528
• InChiKey: LJISGCCLDDOYIJ-UHFFFAOYSA-N

物化性质

• 熔点：
  119.0 to 123.0 °C
• 沸点：
  568.9±38.0 °C(Predicted)
• 密度：
  1.254±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  <p><b></b></p> <br/>

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.368
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 安全说明：
  S22,S24/25
• 海关编码：
  2905199090
• 储存条件：
  <p></p>

SDS

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Section I.Chemical Product and Company Identification
Chemical Name 1,3-Bis(tosyloxy)-2,2-dimethylpropane
Portland OR
Synonym 1,3-Propanediol, 2,2-dimethyl-, 1,3-bis(4-methylbenzene
sulfonate) (CA INDEX NAME);
1,3-Bis(p-toluenesulfonyloxy)-2,2-dimethylpropane;
2,2-Dimethyl-1,3-propanediol Ditosylate;
Neopentyl Glycol Ditosylate
Chemical Formula C19H24O6S2
CAS Number 22308-12-9

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Section II. Composition and Information on Ingredients
Chemical Name CAS Number Percent (%) TLV/PEL Toxicology Data
1,3-Bis(tosyloxy)-2,2-dimethylpropane 22308-12-9 Min. 98.0 (GC) Not available. Not available.

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Section III. Hazards Identification
No specific information is available in our data base regarding the toxic effects of this material for humans. However,
Acute Health Effects
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound. Follow safe industrial hygiene practices and always wear proper protective equipment when handling this
compound.
CARCINOGENIC EFFECTS : Not available.
Chronic Health Effects
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

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Section IV. First Aid Measures
Eye Contact Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
minutes. Get medical attention.
Skin Contact In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
before reuse. Thoroughly clean shoes before reuse. Get medical attention.
Inhalation If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
improve.
INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
Ingestion
Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
material was ingested; the absence of such signs, however, is not conclusive. SEEK IMMEDIATE MEDICAL ATTENTION in
case of ingestion of a radioactive material.

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Section V. Fire and Explosion Data
Not available.
May be combustible at high temperature. Auto-Ignition
Flammability
Flash Points Flammable Limits Not available.
Not available.
Combustion Products These products are toxic carbon oxides (CO, CO2), sulfur oxides (SO2, SO3...).
Fire Hazards
Not available.
Risks of explosion of the product in presence of mechanical impact: Not available.
Explosion Hazards
Risks of explosion of the product in presence of static discharge: Not available.
Fire Fighting Media SMALL FIRE: Use DRY chemical powder.
and Instructions LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
Consult with local fire authorities before attempting large scale fire-fighting operations.
Continued on Next Page
1,3-Bis(tosyloxy)-2,2-dimethylpropane

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Section VI. Accidental Release Measures
Spill Cleanup Use a shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any
contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
Instructions
disposal.

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Section VII. Handling and Storage
Handling and Storage Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a dry, cool
place. Avoid excessive heat and light. Do not breathe dust.
Information

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Section VIII. Exposure Controls/Personal Protection
Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below recommended
Engineering Controls
exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to airborne contaminants
below the exposure limit.
Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
Personal Protection
specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Physical state @ 20°C Solid. (White crystal lumps) Solubility
Not available.
Not available.
Specific Gravity
Molecular Weight 412.52 Partition Coefficient Not available.
Boiling Point Not available. Vapor Pressure Not applicable.
121°C (249.8°F) Not available.
Melting Point Vapor Density
Refractive Index Not available. Volatility Not available.
Not available. Not available.
Critical Temperature Odor
Not available. Not available.
Viscosity Taste

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Section X. Stability and Reactivity Data

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Stability
Conditions of Instability Not available.
Incompatibilities
Reactive with oxidizing agents.

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Section XI. Toxicological Information
Not available.
RTECS Number
Eye Contact. Ingestion. inhalation.
Routes of Exposure
Not available.
Toxicity Data
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
No specific information is available in our data base regarding the toxic effects of this material for humans. However,
Acute Toxic Effects
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this
compound. Follow safe industrial hygiene practices and always wear proper protective equipment when handling this
compound.

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Section XII. Ecological Information
Not available.
Ecotoxicity
Environmental Fate Not available.
Continued on Next Page
1,3-Bis(tosyloxy)-2,2-dimethylpropane

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Section XIII. Disposal Considerations
Waste Disposal Recycle to process, if possible. Consult your local regional authorities. You may be able to dissove or mix material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state and locl regulations when disposing of the substance.

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Section XIV. Transport Information
Not a DOT controlled material (United States).
DOT Classification
PIN Number Not applicable.
Proper Shipping Name Not applicable.
Packing Group (PG) Not applicable.
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40
CFR 720.36 (C) for those products not on the inventory list:
(EPA)
(i) These products are supplied solely for use in research and development by or under the supervision of a technically
qualified individual as defined in 40 CFR 720.0 et sec.
(ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
supplied on an MSDS sheet.
WHMIS Classification not available
(Canada)
EINECS Number (EEC) Not available.
EEC Risk Statements not available

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

合成制备方法

目前暂无相关信息。

用途

目前暂无相关信息。

反应信息

• 作为反应物：
  描述：

  1,3-二(甲苯磺酰氧基)-2,2-二甲基丙烷 在 potassium phosphate 、 ammonium acetate 、 溴 、 palladium diacetate 、 phenyltrimethylammonium tribromide 、 N,N-二异丙基乙胺 、 三氟乙酸 、 sodium hydroxide 、 三环己基膦 作用下， 以 四氢呋喃 、 二氯甲烷 、 氯仿 、 水 、 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 66.92h， 生成 dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-(7,7-dimethyl-7,8-dihydro-6H-dibenzo[f,h][1,5]dioxonine-3,11-diyl)bis(4-ethyl-1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate
  参考文献：
  名称：

  含有导致临床候选的新型三环中心核心的强效泛基因型 HCV NS5A 抑制剂的发现和表征。

  摘要：

  本文公开了一种新型强效泛基因型 NS5A 抑制剂的鉴定，该抑制剂具有良好的药代动力学特征，适用于治疗 HCV 感染。本系列化合物具有不太复杂的三环中心核心，通过对联苯部分进行的系统 SAR 研究确定。SAR结果证实了分子接近平面和线性构象的要求，以实现最佳的泛基因型活性。此外，公开了具有取代咪唑的SAR对提高抗病毒活性的作用。新鉴定的化合物12 , 16 , 19 – 21已经显示出理想的药代动力学特征，其中化合物在肝脏中的吸收良好，并在肝脏中保持显着浓度长达 8 小时。此外，与 ledipasvir 和 daclatasvir 相比，化合物20和21已显示出优异的泛基因型抗 HCV 活性。额外的表征和初步安全性评估导致化合物20被鉴定为潜在的临床候选物。

  DOI：

  10.1021/acs.jmedchem.9b01562
• 作为产物：
  描述：

  1,2-双甲苯氧基乙烷 、 2,2-二甲基-1,3-丙二醇 在 sodium hydride 作用下， 生成 1,3-二(甲苯磺酰氧基)-2,2-二甲基丙烷
  参考文献：
  名称：

  Weber, Edwin, Chemische Berichte, 1981, vol. 114, # 4, p. 1551 - 1553

  摘要：

  DOI：

文献信息

• Substituted pyrazolo-piperazines as casein kinase 1 δ/ε inhibitors
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US09273058B2

  公开（公告）日：2016-03-01

  The invention provides compounds of Formula (I): and pharmaceutically acceptable salts thereof. The compounds of Formula (I) inhibit protein kinase activity thereby making them useful as anticancer agents.

  本发明提供了式(I)的化合物： 及其药用可接受的盐。式(I)的化合物通过抑制蛋白激酶活性，使其作为抗肿瘤剂具有用途。
• [EN] NEW PYRROLIDINE DERIVATIVES AND THEIR USE AS ACETYL-COA CARBOXYLASE INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE PYRROLIDINE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE L'ACÉTYL-COA CARBOXYLASE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014056771A1

  公开（公告）日：2014-04-17

  The invention relates to new pyrrolidine derivatives of the formula (I) to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  这项发明涉及公式（I）的新吡咯烷衍生物，其用作药物，用于它们的治疗使用的方法以及含有它们的药物组合物。
• [EN] SUBSTITUTED HETEROCYCLIC DERIVATIVES AS GPR AGONISTS AND USES THEREOF<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES SUBSTITUÉS EN TANT QU'AGONISTES DE GPR ET LEURS UTILISATIONS
  申请人：PIRAMAL ENTPR LTD

  公开号：WO2015028960A1

  公开（公告）日：2015-03-05

  The present invention generally relates to substituted heterocyclic derivatives (the compounds of Formula (I)), processes for their preparation, pharmaceutical compositions containing said compounds, their use as G-protein coupled receptor (GPR) agonists, particularly as GPR40 agonists and methods of using these compounds in the treatment of GPR40 mediated diseases or conditions such as Type 2 diabetes, obesity, dyslipidemia, hyperlipidemia, hypercholesterolemia, and hypertriglyceridemia.

  本发明通常涉及取代杂环衍生物（式（I）化合物），其制备方法，含有所述化合物的药物组合物，它们作为G-蛋白偶联受体（GPR）激动剂的用途，特别是作为GPR40激动剂，并且使用这些化合物治疗GPR40介导的疾病或症状，如2型糖尿病、肥胖症、血脂异常、高脂血症、高胆固醇血症和高甘油三酯血症的方法。
• [EN] INHIBITORS OF ACETYL-COA CARBOXYLASE<br/>[FR] INHIBITEURS DE L'ACÉTYL-COA CARBOXYLASE
  申请人：FOREST LAB HOLDINGS LTD

  公开号：WO2010127208A1

  公开（公告）日：2010-11-04

  The present invention relates to compounds that act as acetyl-CoA carboxylase (ACC) inhibitors. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为乙酰辅酶A羧化酶（ACC）抑制剂的化合物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• Intramolecular reactions. Part 12. Ring size and leaving group effects on inter- and intra-molecular nucleophilic substitution by carbanions
  作者：Roger Bird、Gwerydd Griffiths、Gwynfor F. Griffiths、Charles J. M. Stirling

  DOI：10.1039/p29820000579

  日期：——

  group is +1.7, and for intermolecular substitution by bis-sulphonyl stabilised carbanions, +1.2. Attempts to obtain ρLG values for five-membered ring formation were frustrated by competing intermolecular reactions. The results are discussed against the background of previous work on ring formation by intramolecular nucleophilic substitution.

  在芳基ω-卤代烷基酮与碱环合成芳基环烷基酮的过程中，环丙烷的形成速度比环戊烷快23 000倍。氢-氘交换实验和三元环形成的极低的溴化氯化物比率（1.9）与确定酮的去质子速率的反应是一致的。相比之下，在五元环形成中，与羰基相邻的氢-氘交换发生的速度比环化快得多，并且氯-溴化物的比率在“ 99”处为“正常”。在由芳基磺酰基丙基芳烃磺酸酯形成芳基磺酰基环丙烷时，Hammettρ值表示离去基团为+1.7，而对于双磺酰基稳定的碳负离子的分子间取代为+1.2。试图获得ρ LG竞争的分子间反应使五元环形成的值受挫。在先前关于通过分子内亲核取代形成环的工作的背景下讨论了该结果。