3-甲氧基丙基 | 17702-11-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: 3-甲氧基丙基
• 中文别名: 3-甲氧基丙基硫代异氰酸酯；3-甲氧基丙基异硫氰酸酯；3-甲氧基异硫氰酸丙酯
• 英文名称: 3-methoxypropyl isothiocyanate
• 英文别名: 3-Methoxy-n-propyl isothiocyanate；1-isothiocyanato-3-methoxypropane
• CAS: 17702-11-3
• 化学式: C₅H₉NOS
• mdl: MFCD00022063
• 分子量: 131.199
• InChiKey: UKVFWFDXYBLOLU-UHFFFAOYSA-N

物化性质

• 沸点：
  102 °C (35 mmHg)
• 密度：
  1.03
• 闪点：
  77 °C
• 稳定性/保质期：
  在常温常压下稳定，应避免与下列物质接触：水分、潮湿、氧化物和酸。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  53.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi
• 危险类别码：
  R36/37
• 危险品运输编号：
  2810
• 海关编码：
  2930909090
• 包装等级：
  III
• 危险类别：
  8
• 安全说明：
  S26,S39
• 储存条件：
  常温密闭避光，存放在通风干燥的惰性气体环境中。

SDS

Name:	3-Methoxypropylisothiocyanate Material Safety Data Sheet
Synonym:
CAS:	17702-11-3

Section 1 - Chemical Product MSDS Name:3-Methoxypropylisothiocyanate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
17702-11-3	3-Methoxypropylisothiocyanate		unlisted

Hazard Symbols: XI
Risk Phrases: 36/37

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes and respiratory system.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
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:

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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:
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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 17702-11-3: 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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 102 deg C @ 35.00mm
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 77 deg C ( 170.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 131.20

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 17702-11-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methoxypropylisothiocyanate - 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 Irritating to eyes and respiratory system.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 39 Wear eye/face protection.
WGK (Water Danger/Protection)
CAS# 17702-11-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17702-11-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17702-11-3 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：

  3-甲氧基丙基 在 氨 作用下， 生成 N-(1-methoxy)propyl thiourea
  参考文献：
  名称：

  取代5,5'-二苯基-2-硫代咪唑啉酮-4-酮作为CB1大麻素受体配体：合成和药理学评估。

  摘要：

  合成了一组30个取代的5,5'-二苯基-2-硫代氧杂咪唑啉-4-酮（硫代乙内酰脲）衍生物，并评估了它们对人CB（1）大麻素受体的亲和力。这些化合物衍生自先前描述的大麻素配体5,5'-二苯基咪唑烷-2,4-二酮（乙内酰脲）。用硫取代氧会导致亲和力增加，而[[35] S] GTPgammaS实验所确定的功能（即反向激动作用）仍然不受影响。最后，为了评估可能影响巯基乙内酰脲亲和力的分子参数，对代表性的巯基乙内酰脲和乙内酰脲衍生物进行了分子静电势以及亲脂性计算。总之，5,5'-双-（4-碘苯基）-3-丁基-2-硫代氧杂咪唑啉丁-4-酮（31）和3-烯丙基-5，

  DOI：

  10.1021/jm049263k
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium chlorite 、 二氯甲烷 、 水 作用下， 生成 3-甲氧基丙基
  参考文献：
  名称：

  Schmidt et al., Justus Liebigs Annalen der Chemie, 1955, vol. 594, p. 233,235

  摘要：

  DOI：

文献信息

• Design, synthesis and diversification of natural product-inspired hydantoin-fused tetrahydroazepino indoles
  作者：Indrajeet J. Barve、Prashant B. Dalvi、Tushar Ulhas Thikekar、Kaushik Chanda、Yu-Li Liu、Chiu-Ping Fang、Chia-Chen Liu、Chung-Ming Sun

  DOI：10.1039/c5ra12063b

  日期：——

  A facile and efficient synthesis of novel oxo, thio and seleno hydantoin fused tetrahydroazepino [4,5-b]indoles was reported. A naturally occurring iboga class alkaloid inspired seven-membered azepino[4,5-b]indole ring was synthesized as a new scaffold through Pictet–Spengler reaction followed by skeletal rearrangement of the aziridine ring. To improve the efficiency of the synthetic route, the double

  报道了一种新型的羰基，巯基和硒代乙内酰脲缩合的四氢阿斯匹丁[4,5- b ]吲哚的简便有效合成方法。通过Pictet-Spengler反应，随后氮丙啶环的骨架重排，将天然存在的iboga类生物碱激发的七元azepino [4,5- b ]吲哚环合成为新的支架。为了提高合成路线的效率，减少了重排烯烃产物5的双键，并通过尿素的形成，使用各种异氰酸酯，异硫氰酸酯和异硒代氰酸酯，然后分子内环化并入元素，在核心系统上构建了优先的乙内酰脲部分。的多样性。中间体9双键的再生得到乙内酰脲与乙内酰脲融合的四氢阿斯匹丁[4，5- b ]吲哚。
• [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.
• BENZIMIDAZOLE DERIVATIVES AS BROMODOMAIN INHIBITORS
  申请人：Gilead Sciences, Inc.

  公开号：US20140336190A1

  公开（公告）日：2014-11-13

  This application relates to chemical compounds which may act as inhibitors of; or which may otherwise modulate the activity of, a bromodomain-containing protein, including bromodomain-containing protein 4 (BRD4), and to compositions and formulations containing such compounds, and methods of using and making such compounds. Compounds include compounds of Formula (I) wherein R 1a , R 1b , R 2 , R 2b , R 3 , R 4a , R 4b , and R 5 are described herein.

  这个应用涉及可能作为抑制剂的化合物；或者可能以其他方式调节溴结构域含蛋白的活性，包括溴结构域含蛋白4（BRD4），以及含有这些化合物的组合物和配方，以及使用和制备这些化合物的方法。化合物包括式（I）的化合物 其中R 1a ，R 1b ，R 2 ，R 2b ，R 3 ，R 4a ，R 4b 和R 5 如本文所述。
• Rigidified Compounds for Modulating Heparanase Activity
  申请人：Gelder M. Van Joel

  公开号：US20080039456A1

  公开（公告）日：2008-02-14

  Disclosed are novel rigidified compounds having a rhodanine-like residue and at least one aryl or heteroaryl residue linked to the rhodanine-like residue, whereby a core structure of these compounds, as defined in the specification, is characterized as having one or zero free-to-rotate bonds. Also disclosed are pharmaceutical compositions containing these rigidified compounds and uses thereof for modulating the activity of heparanase and hence in the treatment of heparanase-associated diseases and disorders, and uses thereof for modulating the activity of heparin-binding proteins and hence in the treatment of heparin-binding proteins-associated diseases and disorders as well as in the treatment of medical conditions that are at least partially treatable by rhodanine or a rhodanine analog.

  揭示了一种新颖的刚性化合物，其具有类似罗丹啉的残基和至少一个连接到类似罗丹啉残基的芳基或杂芳基残基，其中这些化合物的核心结构，如规范中定义的那样，其特征是具有一个或零个可自由旋转的键。还披露了含有这些刚性化合物的药物组合物以及用于调节肝素酶活性的用途，从而治疗与肝素酶相关的疾病和紊乱，并用于调节肝素结合蛋白的活性以及治疗与肝素结合蛋白相关的疾病和紊乱，以及治疗至少部分可通过罗丹啉或罗丹啉类似物治疗的医疗状况的用途。
• One-Pot Three-Component Synthesis of 2-Imino-1,3-Thiazolines on Soluble Ionic Liquid Support
  作者：Chan-Yu Chen、Indrajeet J. Barve、Chung-Ming Sun

  DOI：10.1021/acscombsci.6b00106

  日期：2016.10.10

  An efficient one-pot, three-component synthesis of 2-imino-1,3-thiazolidines and 2-imino-1,3-thiazolines using ionic liquid-tethered 2-aminobenzimidazoles was reported. The protocol includes reaction of ionic liquid attached 2-aminobenzimidazoles with isothiocyanates to afford isothioureas, followed by its base induced inter and intramolecular nucleophilic displacement reactions with 1,2-dichloroethane

  报道了使用离子液体束缚的2-氨基苯并咪唑类化合物的高效一锅三组分合成2-亚氨基-1,3-噻唑烷和2-亚氨基-1,3-噻唑啉的方法。该方案包括使附着有离子液体的2-氨基苯并咪唑与异硫氰酸酯反应，得到异硫脲，然后使其与1,2-二氯乙烷（EDC）发生碱基诱导的分子间和分子内亲核取代反应，从而形成噻唑烷环。在最后一步的下一步中，通过甲醇水解除去离子液体载体，得到2-亚氨基-1,3-噻唑烷，将其依次用三乙酸锰（III）氧化，得到2-亚氨基-1,3-噻唑啉。该方法的显着特征是使用1,2-二氯乙烷作为α-卤代酮的合成等同物，以避免使用有毒的卤化试剂。

表征谱图