3-乙基-2-[3-(3-乙基-3H-苯并噻唑-2-亚基)-2-甲基丙-1-烯基]苯并噻唑碘化物 | 3065-79-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 3-乙基-2-[3-(3-乙基-3H-苯并噻唑-2-亚基)-2-甲基丙-1-烯基]苯并噻唑碘化物
• 中文别名: 3,3’-二乙基-9-甲基硫杂羰花青碘化物
• 英文名称: 3-ethyl-2-[3-(3-ethyl-3H-2-benzothiazolylidene)-2-methyl-1-propenyl] benzothiazolium iodide
• 英文别名: 3,3'-diethyl-9-methylthiacarbocyanine iodide；3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide
• CAS: 3065-79-0
• 化学式: C₂₂H₂₃N₂S₂*I
• 分子量: 506.475
• InChiKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M

物化性质

• 熔点：
  290 °C (dec.)(lit.)
• 稳定性/保质期：

  在常温常压下保持稳定，应避免与氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.09
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  60.7
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• RTECS号：
  DL7047000

SDS

Name:	2 3 -diethyl-9-methylthiacarbocyanine iodide Material Safety Data Sheet
Synonym:	None
CAS:	3065-79-0

Section 1 - Chemical Product MSDS Name:2 3 -diethyl-9-methylthiacarbocyanine iodide Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3065-79-0	2,3' -diethyl-9-methylthiacarbocyanine	100.0	221-317-2

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause 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:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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 immediately.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:
Antidote: None reported.

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3065-79-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 290 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C22H23IN2S2
Molecular Weight: 506.45

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen iodide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3065-79-0: DL7047000 LD50/LC50:
Not available.
Carcinogenicity:
2,3' -diethyl-9-methylthiacarbocyanine iodide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 3065-79-0: No information available.
Canada
CAS# 3065-79-0 is listed on Canada's NDSL List.
CAS# 3065-79-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3065-79-0 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-乙基-2-[3-(3-乙基-3H-苯并噻唑-2-亚基)-2-甲基丙-1-烯基]苯并噻唑碘化物 在 吡啶 作用下， 生成 2-(2-benzothiazol-2-yl-vinyl)-1,3-bis-(3-ethyl-benzothiazol-2-yl)-trimethinium; iodide
  参考文献：
  名称：

  Synthesis of Dyes with the Neocyanine Structure Presented by Brooker, and Related Dyes. V. Synthesis of the Brooker-type Dyes from the Anil of 3-Ethyl-2-formylbenzothiazolium Iodide

  摘要：

  DOI：

  10.1246/bcsj.33.879
• 作为产物：
  描述：

  3-乙基-2-甲基苯并噻唑碘化物 在 sodium acetate 、 三乙胺 作用下， 生成 3-乙基-2-[3-(3-乙基-3H-苯并噻唑-2-亚基)-2-甲基丙-1-烯基]苯并噻唑碘化物
  参考文献：
  名称：

  Oliveros,L.; Wahl,H., Bulletin de la Societe Chimique de France, 1971, p. 3204 - 3209

  摘要：

  DOI：

文献信息

• Synthesis of<i>meso</i>-Substituted Trimethine Cyanine Dyes and Evaluation of Their Sensitivities in Sensitized Photo-Polymerization
  作者：Masaru Kimura、Hirofumi Mitekura、Tomoko No、Kazuyoshi Suzuki

  DOI：10.1246/bcsj.75.2655

  日期：2002.12

  In order to evaluate the role of a substituent in sensitivity enhancement of meso-substituted trimethine cyanine dyes as sensitizers for photo-polymerization, we prepared a series of cyanine dyes, 3-ethyl-2-3-(3-ethyl-3H-2-benzothiazolylidene)-2-[2-(4 or 3-X-phenyl)ethenyl]-1-propenyl} benzothiazolium iodide, 1a–k (a: X = p-NMe2, b: X = p-OMe, c: X = p-CH3, d: X = H, e: X = p-Cl, f: X = p-CF3, g: X = p-CN, h: X = p-NO2, i: X = m-OMe, j: X = m-CH3, k: X = m-Cl). The sensitivity for the photo-polymerization tends to be greater for substituents with greater electron-donating ability. In the series, the sensitivity of dye 1a was 2.1 mJ/cm2 higher than the other sensitivities. The sensitivities of dye 2 having a 2-(9-julolidinyl)ethenyl group was high: 1.5 mJ/cm2 and that of dye 3 having a 2-(9-julolidinyl)-1-methylethenyl group was the highest: 0.7 mJ/cm2, among all dyes tested here.

  为了评估取代基在提高间位取代的三美汀氰染料作为光聚合敏化剂中的作用，我们制备了一系列氰染料，3-乙基-2-3-(3-乙基-3H-2-苯并噻唑亚基)-2-[2-(4或3-X-苯)乙烯]-1-丙烯基}苯并噻唑铵碘化物，1a–k（a: X = p-NMe2, b: X = p-OMe, c: X = p-CH3, d: X = H, e: X = p-Cl, f: X = p-CF3, g: X = p-CN, h: X = p-NO2, i: X = m-OMe, j: X = m- , k: X = m-Cl）。光聚合的敏感性对于电子供体能力更强的取代基往往更高。在这一系列中，染料1a的敏感性比其他染料高出2.1 mJ/cm²。染料2含有2-(9-茴香啶基)乙烯基，其敏感性较高：1.5 mJ/cm²，而染料3含有2-(9-茴香啶基)-1-甲基乙烯基，其敏感性在所有测试的染料中最高：0.7 mJ/cm²。
• [EN] DIFFERENTIATION MODULATING AGENTS AND USES THEREFOR<br/>[FR] AGENTS DE MODULATION DE LA DIFFERENCIATION ET UTILISATIONS ASSOCIEES
  申请人：UNIV QUEENSLAND

  公开号：WO2005065686A1

  公开（公告）日：2005-07-21

  This invention discloses methods and agents for modulating the differentiation potential and/or proliferation of preadipocytes. More particularly, the present invention discloses methods and agents for modulating a fibroblast growth factor (FGF) signalling pathway, especially the FGF-1 or FGF-2 signalling pathway, for treating or preventing adiposity-related conditions including, but not limited to, obesity, lipoma and lipomatosis.

  该发明揭示了调节前脂肪细胞分化潜能和/或增殖的方法和药剂。更具体地，本发明揭示了调节成纤维细胞生长因子（FGF）信号通路的方法和药剂，特别是FGF-1或FGF-2信号通路，用于治疗或预防与脂肪相关的疾病，包括但不限于肥胖、脂肪瘤和脂肪增生。
• Compounds, compositions and methods for generating chemiluminescence with phosphatase enzymes
  申请人：——

  公开号：US20030023089A1

  公开（公告）日：2003-01-30

  Novel heterocyclic compounds which generate chemiluminescence on reaction with a phosphatase enzyme are provided as well as a process for their preparation and intermediates useful therein. The compounds comprise a nitrogen, oxygen or sulfur-containing heterocyclic ring system bearing an exocyclic carbon-carbon double bond. The double bond is further substituted at the distal carbon with a phosphate group and an oxygen or sulfur atom-containing group. Novel compositions further comprising a cationic aromatic compound (CAC) in addition to the heterocyclic phosphate compound are provided. The addition of the CAC in the composition greatly increases the production of chemiluminescence and provides improved detection sensitivity. Compositions further comprising an anionic surfactant and a non-ionic surfactant provide additional improvements in detection sensitivity. The novel chemiluminescent compounds and compositions are useful in methods for producing light and in assays for phosphatase enzymes and enzyme inhibitors and in assays employing enzyme-labeled specific binding pairs.

  本发明提供了产生化学发光的新型杂环化合物，其与磷酸酶酶反应时会产生化学发光，以及用于其制备和有用中间体的方法。该化合物包括带有外向碳-碳双键的氮、氧或硫含杂环环系统。双键在远端碳上进一步取代为一个磷酸酯基团和一个含氧或硫原子的基团。此外，本发明还提供了进一步包括阳离子芳香化合物（CAC）的新型组合物，除了杂环磷酸酯化合物外。在组合物中加入CAC可以大大增加化学发光的产生，并提供改进的检测灵敏度。进一步包括阴离子表面活性剂和非离子表面活性剂的组合物提供了额外的检测灵敏度改进。新型化学发光化合物和组合物在产生光的方法、磷酸酶酶和酶抑制剂的检测方法以及使用酶标记的特异性结合对的检测方法中均有用途。
• Heat-sensitive composition and method of making a lithographic printing form with it
  申请人：HORSELL GRAPHIC INDUSTRIES LIMITED

  公开号：EP0887182A1

  公开（公告）日：1998-12-30

  There is described coated on a lithographic base a complex of a developer-soluble phenolic resin and a compound which forms a thermally frangible complex with the phenolic resin. This complex is less soluble in the developer solution than the uncomplexed phenolic resin. However when this complex is imagewise heated the complex breaks down so allowing the non-complexed phenolic resin to be dissolved in the developing solution. Thus the solubility differential between the heated areas of the phenolic resin and the unheated areas is increased when the phenolic resin is complexed. Preferably a laser-radiation absorbing material is also present on the lithographic base. A large number of compounds which form a thermally frangible complex with the phenolic resin have been located. Examples of such compounds are quinolinium compounds, benzothiazolium compounds, pyridinium compounds and imidazoline compounds.

  在平版基底上涂布一种由可溶于显影剂的酚醛树脂和一种可与酚醛树脂形成热易碎络合物的化合物组成的复合物。这种复合物在显影液中的溶解度低于未形成复合物的酚醛树脂。然而，当这种络合物被加热成像时，络合物就会分解，从而使未络合的酚醛树脂溶解在显影液中。因此，当酚醛树脂络合时，酚醛树脂加热区域和未加热区域之间的溶解度差就会增大。平版印刷基底上最好也有激光辐射吸收材料。我们已经找到了许多能与酚醛树脂形成热易碎络合物的化合物。例如喹啉鎓化合物、苯并噻唑鎓化合物、吡啶鎓化合物和咪唑啉化合物。
• Copolymers useful for the preparation of thermal digital lithographic printing plates
  申请人：Kodak Polychrome Graphics Company Ltd.

  公开号：EP1506983A2

  公开（公告）日：2005-02-16

  A thermally imageable element is disclosed. The element made up of a substrate and a composite layer structure composed of two layer coatings. Preferably, the first layer of the composite is composed of an aqueous developable polymer mixture containing a solubility inhibiting material and a photothermal conversion material which is contiguous to the hydrophilic substrate. The second layer of the composite is insoluble in the aqueous solution, is ink receptive, and is composed of one or more non-aqueous soluble polymers which are soluble or dispersible in a solvent which does not dissolve the first layer. The second layer may also contain a photothermal conversion material. Alternatively, the composite layer may be free of photothermal conversion material when thermal imaging is carried out using a thermal printing head.

  本发明公开了一种热成像元件。该元件由基底和由两层涂层组成的复合层结构构成。复合材料的第一层最好由水性可显影聚合物混合物组成，该混合物含有溶解性抑制材料和光热转换材料，与亲水性基底相邻。复合材料的第二层不溶于水溶液，可接受油墨，由一种或多种非水溶性聚合物组成，这些聚合物可溶于或分散于不溶解第一层的溶剂中。第二层也可以包含光热转换材料。或者，在使用热打印头进行热成像时，复合层可以不含光热转换材料。

表征谱图