异硫氰酸氢糠酯 | 36810-87-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢呋喃
• 中文名称: 异硫氰酸氢糠酯
• 中文别名: 四氢呋喃-2-甲基异硫氰酸酯；异硫氰酸四氢糠酯；2-(异硫代氰酸甲基)四氢呋喃
• 英文名称: tetrahydrofurfuryl isothiocyanate
• 英文别名: 2-(Isothiocyanatomethyl)tetrahydrofuran；2-(isothiocyanatomethyl)oxolane
• CAS: 36810-87-4
• 化学式: C₆H₉NOS
• mdl: MFCD00022476
• 分子量: 143.21
• InChiKey: CSFIFTGMGITVRE-UHFFFAOYSA-N

物化性质

• 沸点：
  123°C 18mm
• 密度：
  1,12 g/cm3
• 闪点：
  122-125°C/18mm
• 稳定性/保质期：
  常规情况下不会分解，没有危险反应。<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" />

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  53.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22,R36/37/38
• 危险品运输编号：
  2810
• 海关编码：
  2932190090
• 包装等级：
  II
• 危险类别：
  6.1
• 安全说明：
  S26,S36/37/39

SDS

Name:	Tetrahydrofuran-2-ylmethyl isothiocyanate 97% Material Safety Data Sheet
Synonym:
CAS:	36810-87-4

Section 1 - Chemical Product MSDS Name:Tetrahydrofuran-2-ylmethyl isothiocyanate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
36810-87-4	Tetrahydrofuran-2-ylmethyl isothiocyan	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry 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# 36810-87-4: 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: Liquid
Color: dark
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 122 - 125 deg C @18mmHg
Freezing/Melting Point: Not available.
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: 1.12
Molecular Formula: C6H9NOS
Molecular Weight: 143

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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, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 36810-87-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Tetrahydrofuran-2-ylmethyl isothiocyanate - 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: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 36810-87-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36810-87-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36810-87-4 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：

  异硫氰酸氢糠酯 在 磺酰氯 作用下， 以 正庚烷 为溶剂， 反应 2.0h， 生成 [C-chloro-N-(oxolan-2-ylmethyl)carbonimidoyl] thiohypochlorite
  参考文献：
  名称：

  THIADIAZOLIDINEDIONES AS GSK-3 INHIBITORS

  摘要：

  本发明涉及新型噻二唑烷二酮类化合物，其化学公式为(I)，或任何药学上可接受的盐、溶剂化物或前药，以及其在治疗糖原合酶激酶3 (GSK-3)参与的疾病中的应用，特别是神经退行性疾病、炎症和自身免疫疾病以及心血管障碍。此外，还提供了制备此类化合物的方法，以及包含它们的药物组合物。

  公开号：

  US20150038538A1
• 作为产物：
  描述：

  在 三乙胺 作用下， 以 1,4-二氧六环 、 氯仿 为溶剂， 反应 0.08h， 生成 异硫氰酸氢糠酯
  参考文献：
  名称：

  铂（II）与杂环中含有氧、硫或硒的硫脲衍生物的配合物：计算研究和细胞毒性

  摘要：

  合成了铂 (II) 与 1-(2-oxolanylmethyl)-2-thiourea、1-(2-thiolanylmethyl)-2-thiourea 和 1-(2-selenolanylmethyl)-2-thiourea 的配合物，以比较它们的细胞毒活性与那些游离硫脲。它们在气相和溶液中的平衡几何形状和键能是使用密度泛函理论在 MPW1PW/LanL2DZ 水平上计算的。比较了配合物及其游离配体的红外光谱。通过HPLC测试复合物在0.9%盐水溶液中的稳定性。评估了该物种对五种人类细胞系的细胞毒活性，以及​​对十二种细菌菌株的抗微生物活性。

  DOI：

  10.1007/s11243-010-9375-9

文献信息

• [EN] THIADIAZOLIDINEDIONES AS GSK-3 INHIBITORS<br/>[FR] THIADIAZOLIDINEDIONES SOUS FORME D'INHIBITEURS DE GSK-3
  申请人：NOSCIRA SA

  公开号：WO2013124413A1

  公开（公告）日：2013-08-29

  The present invention relates to new thiadiazolidmediones of formula (I), or any pharmaceutically acceptable salt, solvate or prodrug thereof, and its use in the treatment of a disease in which glycogen synthase kinase 3 (GSK-3) is involved, particularly neurodegenerative diseases, inflammatory and autoimmune diseases and cardiovascular disorders. Additionally, there is provided a process for preparing such compounds, as well as pharmaceutical compositions comprising them.

  本发明涉及公式（I）的新噻二唑烷二酮，或其任何药学上可接受的盐、溶剂合物或前药，以及其在治疗涉及糖原合成酶激酶3（GSK-3）的疾病中的用途，特别是神经退行性疾病、炎症性和自身免疫疾病以及心血管疾病。此外，还提供了制备这类化合物的方法，以及包含它们的药物组合物。
• [EN] AZETIDINECARBOXAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF CB1 RECEPTOR MEDIATED DISORDRS<br/>[FR] DERIVES AZETIDINECARBOXAMIDE ET LEUR UTILISATION POUR LE TRAITEMENT DE TROUBLES A MEDIATION DU RECEPTEUR DU CB1
  申请人：VERNALIS RES LTD

  公开号：WO2004096794A1

  公开（公告）日：2004-11-11

  Compounds of formula (I) and their use in therapy, particularly for the treatment of a disorder mediated by CB1 receptors, such as obesity, wherein: R1 is aryl or heteroaryl; R2 is alkyl, aryl or heteroaryl; R3 is alkyl, aryl, heteroaryl, NR9R10, OR 15, or NR 16C(O)R17; Y is C=O, C=S, SO2, or (CR7R8)p; m = 1 or 2; n = 1 or 2; and p=1,2,3 or 4, R7 to R17 being as defined in the specification; wherein if -Y-R3 is -C(O)NH(alkyl) then: R1 and/or R2 is selected from heteroary1; and/or m and/or n is 2; and/or R11 and/or R12 is lower alkyl, or a pharmaceutically acceptable salt or prodrug thereof.

  化合物的化学式（I）及其在治疗中的应用，特别是用于治疗由CB1受体介导的疾病，如肥胖，其中：R1为芳基或杂环芳基；R2为烷基，芳基或杂环芳基；R3为烷基，芳基，杂环芳基，NR9R10，OR 15，或NR 16C(O)R17；Y为C=O，C=S，SO2，或（CR7R8）p；m = 1或2；n = 1或2；p=1,2,3或4，R7到R17如规范中定义；其中如果-Y-R3为-C(O)NH(烷基)则：R1和/或R2从杂芳基中选择；和/或m和/或n为2；和/或R11和/或R12为较低烷基，或其药用盐或前药。
• [EN] 2'-O,3'-N-BRIDGED MACROLIDES<br/>[FR] MACROLIDES 2'-O,3'-N-PONTÉS
  申请人：GLAXOSMITHKLINE ZAGREB

  公开号：WO2009130189A1

  公开（公告）日：2009-10-29

  Novel 2 ' -O, 3 ' -/V-bridged macrolides useful in treatment of inflammatory diseases. More particularly, the invention relates to 2 ' -O, 3 ' -/V-bridged 14- membered macrolides and to 2 ' - O, 3 ' -/V-bridged 15-membered azalide macrolides useful in treatment of neutrophil dominated inflammatory diseases resulting from neutrophilic infiltration and/or diseases associated with altered cellular functionality of neutrophils, to intermediates for their preparation, to the methods for their preparation, to their use as therapeutic agents, and to salts thereof.

  ' -O, 3 ' -/V-bridged macrolides useful in treatment of inflammatory diseases. More particularly, the invention relates to 2 ' -O, 3 ' -/V-bridged 14- membered macrolides and to 2 ' - O, 3 ' -/V-bridged 15-membered azalide macrolides useful in treatment of neutrophil dominated inflammatory diseases resulting from neutrophilic infiltration and/or diseases associated with altered cellular functionality of neutrophils, to intermediates for their preparation, to the methods for their preparation, to their use as therapeutic agents, and to salts thereof.
• Substituted Spiro Compounds and Their Use for Producing Pain-Relief Medicaments
  申请人：Frank Robert

  公开号：US20080269271A1

  公开（公告）日：2008-10-30

  The present invention relates to substituted spiro compounds, to processes for preparing them, to medicaments comprising these compounds and to the use of these compounds for producing medicaments.

  本发明涉及替代螺环化合物，涉及制备这些化合物的方法，涉及含有这些化合物的药物以及利用这些化合物生产药物的用途。
• A convenient ‘catch, cyclize, and release’ preparation of 3-thio-1,2,4-triazoles mediated by polymer-bound BEMP
  作者：Todd L Graybill、Sonia Thomas、Michelle A Wang

  DOI：10.1016/s0040-4039(02)01055-9

  日期：2002.7

  A robust ‘catch, cyclize, and release’ preparation of 3-thioalkyl-1,2,4-triazoles mediated by the polymer-bound base P-BEMP is described. This reengineered synthesis combines the chemical efficiency of the classical synthesis (three steps; three diversity points) with the practical benefits of resin-bound reagents (use of excess reagents to drive reactions to completion, no purification of intermediates

  描述了由结合聚合物的碱基P-BEMP介导的3-硫代烷基-1,2,4-三唑的强力“捕获，环化和释放”制备。这种经过重新设计的合成方法将经典合成方法的化学效率（三个步骤；三个多样性点）与树脂结合试剂的实际优势（使用过量试剂来驱动反应完成，无需纯化中间体，实现自动化）相结合。本文描述并介绍了该方案的主要优点/局限性，试剂的兼容性以及代表性的64人组合文库的结果。

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