3,3'-二丙基硫杂羰花青碘化物 | 53336-12-2

• 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: 3,3'-二丙基硫杂羰花青碘化物
• 中文别名: 3,3-二丙基硫杂羰花青碘化物；3,3'-二正丙基硫代羰花青碘盐
• 英文名称: 3,3'-dipropylthiacarbocyanine iodide
• 英文别名: 3-propyl-2-((1E,3Z)-3-(3-propylbenzo[d]thiazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]thiazol-3-ium iodide；3-propyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
• CAS: 53336-12-2
• 化学式: C₂₃H₂₅N₂S₂*I
• 分子量: 520.501
• InChiKey: JGTCEHAVVINOPG-UHFFFAOYSA-M

物化性质

• 熔点：
  288 °C (dec.)(lit.)
• 溶解度：
  在DMF中可溶
• 稳定性/保质期：
  <p>遵照规定使用和储存，则不会分解。</p>

计算性质

• 辛醇/水分配系数(LogP)：
  3.48
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  60.7
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 安全说明：
  S26,S37

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
: 3,3′-Dipropylthiacarbocyanine iodide
Product name
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 53336-12-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R36/37/38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : DiSC3(3)
3-Propyl-2-[3-[3-propyl-2(3H)benzothiazolylidene]-1-
propenyl]benzothiazolium iodide
Formula : C23H25IN2S2
Molecular Weight : 520,49 g/mol
: 520,49 g/mol
CAS-No. : 53336-12-2
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3,3'-Dipropylthiacarbocyanine iodide
CAS-No. 53336-12-2 Skin Irrit. 2; Eye Irrit. 2; STOT <= 100 %
SE 3; H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3,3'-Dipropylthiacarbocyanine iodide
CAS-No. 53336-12-2 Xi, R36/37/38 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sulphur oxides, Hydrogen iodide
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Light sensitive.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: crystalline
Colour: dark blue
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 288 °C - dec.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3,3'-二丙基硫杂羰花青碘化物 300.0 ℃ 、98.06 kPa 条件下， 以1%的产率得到苯并噻唑
  参考文献：
  名称：

  Investigation of the pathways of thermal fragmentation of thiacarbocyanine dyes

  摘要：

  DOI：

  10.1007/bf00506990
• 作为产物：
  描述：

  Toluene-4-sulfonate3-propyl-2-{(E)-3-[3-propyl-3H-benzothiazol-(2Z)-ylidene]-propenyl}-benzothiazol-3-ium; 在 水 、 potassium iodide 作用下， 以 甲醇 为溶剂， 生成 3,3'-二丙基硫杂羰花青碘化物
  参考文献：
  名称：

  Photophysics of Cyanine Dyes on Surfaces: Laser-Induced Photoisomer Emission of 3,3'-Dialkylthiacarbocyanines Adsorbed on Microcrystalline Cellulose

  摘要：

  三种硫代碳青霉素染料，3,3'-二甲基硫代碳青霉素碘化物（DMTCC），3,3'-二乙基硫代碳青霉素碘化物（DETCC）和3,3'-二丙基硫代碳青霉素碘化物（DPTCC）在微晶纤维素上的光物理学研究，浓度范围为5.0·10^-4至10.0 μmol g^-1。使用基态漫反射吸收技术，仅检测到所有探针的H聚集物形成。形成的聚集物量取决于样品的水合度，始终随着样品干燥而减少。所有吸附染料的荧光量子产率比在非粘性溶剂中观察到的高一个数量级，DMTCC为0.98，DETCC为0.96，DPTCC为0.63。记录了激光诱导的荧光发射（使用增强电荷耦合器件检测系统），作为激光功率的函数，结果显示对于受高激光强度照射的干燥浓缩样品，检测到了第二个荧光发射带（相对于单体发射的巴托克移位）。这种发射显示对激光功率的超线性依赖。这里检测到的新发射来自通过单体的荧光异构体形成的，通过双光子吸收过程。

  DOI：

  10.1135/cccc19990459

文献信息

• [EN] BIARYL COMPOUNDS AS ANTIMICROBIAL AND CHEMOTHERAPEUTIC AGENTS<br/>[FR] COMPOSÉS BIARYLE UTILISÉS EN TANT QU'AGENTS ANTIMICROBIENS ET CHIMIOTHÉRAPEUTIQUES
  申请人：UNIV RICE WILLIAM M

  公开号：WO2017083702A1

  公开（公告）日：2017-05-18

  In one aspect, the present disclosure provides diaryl compounds of the formula presented herein. The application also provides compositions and methods of treatment thereof. In some embodiments, these compounds are used in the treatment of bacterial infections or in the treatment of cancer.

  在某个方面，本发明提供了所述公式的二苯基化合物。该申请还提供了其组合物和治疗方法。在某些实施例中，这些化合物用于治疗细菌感染或癌症的治疗。
• Antimicrobial peptides and their use for the treatment of topical infections
  申请人：USTAV ORGANICKE CHEMIE A BIOCHEMIE AV CR, V.V.I.

  公开号：US10160785B2

  公开（公告）日：2018-12-25

  Synthetic analogs of general formula (I-A), (I-A) a-Ile-b-c-d-e-f-Lys-Lys-g-h-i-j-Ile-k-Lys-NH2 where a is Gly, Lys or β-Ala; b is Met, Leu, Nle, Ile, Trp, Val or Phe; c is Ser, Lys, Arg or Orn; d is Ser, Lys, Arg or Orn; e is Leu, Nle, Ile, Trp, Val or Phe; f is Met, Leu, Nle, Ile, Trp, Val or Phe; g is Leu, Nle, Ile or Trp; h is Lys, Arg, Orn or Ala; i is Lys, Arg, Orn or Ala; j is Ile, Leu, Nle or His; k is Lys, Arg, Orn or Ala; where amino acids in all positions may be in D-configuration, and their use for the treatment of topical infections caused by pathogenic bacteria or yeasts.

  通式(I-A)的合成类似物、 (I-A) a-Ile-b-c-d-e-f-Lys-Lys-g-h-i-j-Ile-k-Lys-NH2 其中 a 是 Gly、Lys 或 β-Ala； b 是 Met、Leu、Nle、Ile、Trp、Val 或 Phe； c 是 Ser、Lys、Arg 或 Orn； d 是 Ser、Lys、Arg 或 Orn； e 是 Leu、Nle、Ile、Trp、Val 或 Phe； f 是 Met、Leu、Nle、Ile、Trp、Val 或 Phe； g 是 Leu、Nle、Ile 或 Trp； h 是 Lys、Arg、Orn 或 Ala；i 是 Lys、Arg、Orn 或 Ala； j 是 Ile、Leu、Nle 或 His； k 是 Lys、Arg、Orn 或 Ala；其中所有位置上的氨基酸都可以是 D-构型。
• Bicarbonate as a potentiator for antimicrobial agents
  申请人：McMaster University

  公开号：US10940163B2

  公开（公告）日：2021-03-09

  Provided herein are methods and compositions for modulating a microorganism's response to an antimicrobial agent. In one embodiment, the method comprises contacting the microorganism with an antimicrobial agent and bicarbonate. In one embodiment, provided herein are methods for treating a microbial infection comprising administering to a subject in need an effective amount of (i) bicarbonate and (ii) an antimicrobial agent. Also provided herein are methods of screening for antimicrobial compounds.

  本文提供了调节微生物对抗菌剂反应的方法和组合物。 在一个实施方案中，该方法包括使微生物与抗菌剂和碳酸氢盐接触。 在一个实施方案中，本文提供了治疗微生物感染的方法，包括向有需要的受试者施用有效量的(i)碳酸氢盐和(ii)抗菌剂。 本文还提供了筛选抗微生物化合物的方法。
• ANTIMICROBIAL PEPTIDES AND THEIR USE FOR THE TREATMENT OF TOPICAL INFECTIONS
  申请人：Ustav organicke chemie a biochemie AV CR, v.v.i.

  公开号：EP3280722A1

  公开（公告）日：2018-02-14
• BICARBONATE AS A POTENTIATOR FOR ANTIMICROBIAL AGENTS
  申请人：McMaster University

  公开号：EP3576755A1

  公开（公告）日：2019-12-11