碘化-3,3ˊ-二乙基氧杂三羰花青 | 15185-43-0

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类卤化物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑啉
• 中文名称: 碘化-3,3ˊ-二乙基氧杂三羰花青
• 英文名称: 3,3'-diethyloxatricarbocyanine iodide
• 英文别名: C7-oxacyanine；(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole;iodide
• CAS: 15185-43-0
• 化学式: C₂₅H₂₅N₂O₂*I
• 分子量: 512.39
• InChiKey: UZLDSPSTABQEQP-UHFFFAOYSA-M

物化性质

• 密度：
  1.4142 (estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  2.63
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S22,S24/25
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  29269095

SDS

Name:	3 3 -Diethyloxatricarbocyanine Iodide Laser Grade 99% (UV-Vis) Material Safety Data Sheet
Synonym:	None
CAS:	15185-43-0

Section 1 - Chemical Product MSDS Name:3 3 -Diethyloxatricarbocyanine Iodide Laser Grade 99% (UV-Vis) Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
15185-43-0	3,3'-Diethyloxatricarbocyanine Iodide	99	239-237-1

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.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.
Chronic ingestion of iodides during pregnancy has resulted in fetal death, severe goiter, and cretinoid appearance of the newborn.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Chronic ingestion of iodides during pregnancy has resulted in fetal death, severe goiter, and cretinoid appearance of the newborn..
Prolonged exposure to iodides may produce iodism in sensitive individuals. Symptoms could include skin rash, running nose and headache.

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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. Wash clothing before reuse.
Ingestion:
Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. 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:
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:
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# 15185-43-0: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C25H25IN2O2
Molecular Weight: 512.39

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 15185-43-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,3'-Diethyloxatricarbocyanine Iodide - 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
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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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# 15185-43-0: No information available.
Canada
CAS# 15185-43-0 is listed on Canada's NDSL List.
CAS# 15185-43-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 15185-43-0 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

碘化-3,3′-二乙基氧杂三羰花青可用于医药合成领域，用于制备其他具有生物活性的化合物。

其制备方法如下：将两当量的活性季戊四醇1-乙酯-2-甲基苯并噻唑鎓溴化物与一当量的原甲酸乙酯溶解在吡啶中，并加热至110℃反应一小时。冷却后的品红色溶液用乙醚萃取，得到固体残余物。将该粗染料溶解于二氯甲烷中，并通过装有二氧化硅的色谱柱（Woelm 32-36），使用甲醇-二氯甲烷：二氯甲烷混合溶剂以中等压力进行洗脱。最终收集并纯化得到碘化-3,3′-二乙基氧杂三羰花青。

反应信息

• 作为反应物：
  描述：

  碘化-3,3ˊ-二乙基氧杂三羰花青 、 γ-环糊精 以 水 为溶剂， 生成
  参考文献：
  名称：

  花青染料-环麦芽寡糖体系的物理化学方面：增强染料的二聚作用并缩短光异构体的寿命

  摘要：

  摘要环麦芽糖肽（βCD）和环麦芽八糖（γCD）增强了某些花青染料在水溶液中的二聚作用。增强的存在与否取决于连接链的长度，链上是否存在大原子以及在每个末端的发色团的大小。这些CD加速了某些花菁染料的光异构体对原始构象异构体的逆反应。光敏异构体的瞬态吸收显示出单指数衰减，表明CD腔中和溶液中的光敏异构体迅速平衡。对于具有增强的二聚作用的每个染料-CD对，光异构体的寿命缩短了，但并非总能获得相反的结果。光异构体寿命的缩短涉及CD腔中包含的单体染料。

  DOI：

  10.1016/0008-6215(89)85179-1
• 作为产物：
  描述：

  3-乙基-2-甲基-苯并恶唑翁碘化物 、 glutaconaldehyde dianilide monohydrochloride 在 乙酸酐 作用下， 生成 碘化-3,3ˊ-二乙基氧杂三羰花青
  参考文献：
  名称：

  Process of preparing oxatricarbocyanine dyes

  摘要：

  公开号：

  US02251286A1

文献信息

• Sequencing near infrared and infrared fluorescence labeled DNA for detecting using laser diodes
  申请人：LI-COR, INC.

  公开号：EP0533302A1

  公开（公告）日：1993-03-24

  To sequence DNA automatically, DNA marked with near infrared fluorescent dyes are electrophoresed in a plurality of channels through a gel electrophoresis slab wherein the DNA samples are resolved in accordance with the size of DNA fragments in the gel electrophoresis slab into fluorescently marked DNA bands. The separated samples are scanned photoelectrically with a laser diode and a sensor, wherein the laser scans with scanning light at a scanning light frequency within the absorbance spectrum of said fluorescently marked DNA samples and light is sensed at the emission frequency of the marked DNA. The light is modulated from said laser at a predetermined modulation frequency and fluorescent light emitted by said DNA bands at said modulation frequency is detected, whereby background noise from the medium through which the light is transmitted is discriminated against.

  为了对 DNA 进行自动测序，使用近红外荧光染料标记的 DNA 在多个通道中通过凝胶电泳板进行电泳，其中 DNA 样品根据凝胶电泳板中 DNA 片段的大小被分辨成带有荧光标记的 DNA 带。用激光二极管和传感器对分离的样品进行光电扫描，其中激光以所述荧光标记 DNA 样品吸收光谱内的扫描光频率进行扫描，光以标记 DNA 的发射频率进行感应。所述激光以预定的调制频率对光进行调制，检测所述 DNA 带在所述调制频率下发射的荧光，从而分辨出光传输介质的背景噪声。
• Digital DNA typing
  申请人：The Board of Regents of the University of Nebraska

  公开号：EP0592060A1

  公开（公告）日：1994-04-13

  To sequence DNA automatically, fluorescently marked DNA are electrophoresed in a plurality of channels through a gel electrophoresis slab; wherein the DNA samples are resolved in accordance with the size of DNA fragments in the gel electrophoresis slab into fluorescently marked DNA bands. The separated samples are scanned photoelectrically with a laser and a sensor, wherein the laser scans with scanning light at a scanning light frequency within the absorbance spectrum of said fluorescently marked DNA samples and light is sensed at the emission frequency of the marked DNA. The light is modulated from said laser at a predetermined modulation frequency and fluorescent light emitted by said DNA bands at said modulation frequency is detected, whereby background noise from the medium through which the light is transmitted is discriminated against.

  为了对 DNA 进行自动测序，在多个通道中通过凝胶电泳板对带有荧光标记的 DNA 进行电泳；根据凝胶电泳板中 DNA 片段的大小，将 DNA 样品分成带有荧光标记的 DNA 带。用激光器和传感器对分离后的样品进行光电扫描，其中激光器以所述荧光标记 DNA 样品吸光光谱内的扫描光频率进行扫描，并以标记 DNA 的发射频率对光进行感应。所述激光以预定的调制频率对光进行调制，检测所述 DNA 带在所述调制频率下发射的荧光，从而分辨出光传输介质的背景噪声。
• A method of identifying strands of DNA using infrared fluorescent labels
  申请人：LI-COR, INC.

  公开号：EP0670374A1

  公开（公告）日：1995-09-06

  The invention relates to a method of identifying strands of DNA comprising the steps of: marking the strands with fluorescent labels, irradiating the strands and detecting the light emitted from the fluorescent strands. The labels emit light in a region of wavelengths including at least one wavelength within the infrared and near infrared region wherein the fluorescent label includes a chromophore having e.g. the formula:

  本发明涉及一种识别 DNA 链的方法，包括以下步骤：用荧光标签标记 DNA 链，照射 DNA 链并检测荧光链发出的光。标签发出的光的波长区域包括红外和近红外区域内的至少一个波长，其中荧光标签包括具有如下式子的发色团：
• Sequencing near infrared and infrared fluorescence labeled DNA for detecting using laser diodes and suitable labels therefor
  申请人：LI-COR, INC.

  公开号：EP0753584A1

  公开（公告）日：1997-01-15

  To sequence DNA automatically, DNA marked with far infrared, near infrared, or infrared fluorescent dyes are electrophoresed in a plurality of channels through a gel electrophoresis slab or capillary tubes wherein the DNA samples are resolved in accordance with the size of DNA fragments in the gel electrophoresis slab or capillary tubes into fluorescently marked DNA bands. The separated samples are scanned photoelectrically with a laser diode and a sensor, wherein the laser scans with scanning light at a wavelength within the absorbance spectrum of said fluorescently marked DNA samples and light is sensed at the emission wavelength of the marked DNA.

  为了对 DNA 进行自动测序，使用远红外、近红外或红外荧光染料标记的 DNA 在多个通道中通过凝胶电泳板或毛细管进行电泳，其中 DNA 样品在凝胶电泳板或毛细管中根据 DNA 片段的大小被分辨成荧光标记的 DNA 带。用激光二极管和传感器对分离的样品进行光电扫描，其中激光以所述荧光标记 DNA 样品吸光光谱内的波长进行扫描，光以标记 DNA 的发射波长进行感应。
• RADIATION DOSIMETRY SOL OR GEL AND RADIATION DOSIMETER COMPRISING SAME AS MATERIAL FOR RADIATION DOSIMETRY
  申请人：Riken

  公开号：EP3686632A1

  公开（公告）日：2020-07-29

  There is provided a radiation dosimetry sol or gel, and a radiation dosimeter containing the sol or the gel as a material for radiation dosimetry. A radiation dosimetry sol or gel characterized by comprising a compound (A) having an excitation light-induced fluorescence property that is changed by a radiolysis product of water; and a silicate salt (B). A radiation dosimetry sol or gel characterized by comprising a compound (A) having an excitation light-induced fluorescence property that is changed by a radiolysis product of water; a silicate salt (B); a water-soluble organic polymer (C) having an organic acid salt structure or an organic acid anion structure; and a dispersant (D) for the silicate salt (B). A radiation dosimeter comprising, as a material for radiation dosimetry, the above-mentioned radiation dosimetry sol or gel.

  提供了一种辐射剂量测定溶胶或凝胶，以及一种含有该溶胶或凝胶作为辐射剂量测定材料的辐射剂量计。 一种辐射剂量测定溶胶或凝胶，其特征在于包含一种化合物 (A)，该化合物具有由水的辐射分解产物改变的激发光诱导荧光特性；以及一种硅酸盐 (B)。 一种辐射剂量计溶胶或凝胶，其特征在于包含一种化合物（A），该化合物具有受水的辐射分解产物影响而改变的激发光诱导荧光特性；一种硅酸盐（B）；一种具有有机酸盐结构或有机酸阴离子结构的水溶性有机聚合物（C）；以及一种用于硅酸盐（B）的分散剂（D）。 一种辐射剂量计，包括作为辐射剂量测定材料的上述辐射剂量测定溶胶或凝胶。