苯并三唑-1-羧硫代酸 2-噻唑基酰胺 | 690634-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 中文名称: 苯并三唑-1-羧硫代酸 2-噻唑基酰胺
• 中文别名: N-(2-噻唑基)-1H-苯并三唑-1-硫代酰胺；苯并三唑-1-羧硫代酸2-噻唑基酰胺
• 英文名称: N-(2-thiazolyl)-1H-benzotriazole-1-carbothioamide
• 英文别名: N-(1,3-thiazol-2-yl)benzotriazole-1-carbothioamide
• CAS: 690634-07-2
• 化学式: C₁₀H₇N₅S₂
• 分子量: 261.331
• InChiKey: HQCYBFVKEAZBJE-UHFFFAOYSA-N

物化性质

• 熔点：
  187-192 °C
• 沸点：
  456.0±28.0 °C(Predicted)
• 密度：
  1.62±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  116
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S39
• 危险类别码：
  R22,R41,R37/38
• 海关编码：
  2934100090
• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : N-(2-Thiazolyl)-1H-benzotriazole-1-carbothioamide
CAS-No. : 690634-07-2

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Skin irritation (Category 2)
Serious eye damage (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed. Irritating to respiratory system and skin. Risk of serious damage to eyes.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
Harmful if swallowed.
Causes skin irritation.
Causes serious eye damage.
May cause respiratory irritation.
Precautionary statement(s)
Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
Wear protective gloves/ eye protection/ face protection.
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
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
R37/38 Irritating to respiratory system and skin.
R41 Risk of serious damage to eyes.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S39 Wear eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : Benzotriazole-1-carbothioic acid 2-thiazolylamide
Formula : C10H7N5S2
Molecular Weight : 261,33 g/mol
Component Concentration
N-(2-Thiazolyl)-1H-benzotriazole-1-carbothioamide
CAS-No. 690634-07-2 -

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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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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
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 vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
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.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end uses
no data available

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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
Face shield and safety glasses 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
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 187 - 192 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation 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- log Pow: 2,276
octanol/water
p) Autoignition 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
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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 sensitization
Prolonged or repeated exposure may cause allergic reactions in certain sensitive individuals.
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
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes eye burns.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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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
no data available
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
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  五羰基溴化锰(I) 、 苯并三唑-1-羧硫代酸 2-噻唑基酰胺 以 丙酮 为溶剂， 反应 3.0h， 以73%的产率得到CORM-NS1
  参考文献：
  名称：

  Reactivity of visible-light induced CO releasing thiourea-based Mn(I) tricarbonyl bromide (CORM-NS1) towards lysozyme

  摘要：

  The synthesis of visible-light induced carbon monoxide releasing complexes (photoCORMs) with some perquisites such as solubility in water or in a medium suitable for drug delivery (H2O/DMSO), dark stability under the aerated conditions and CO releasing upon the illumination, is the major challenge for the phototherapeutic CO applications. The reaction of N-(2-thiazoly1)-1H-benzotriazole-1-carbothioamide (HL) with [MnBr(CO)5] affords fac-[MnBr(CO)(3)(HL)] (CORM-NS1). The aerated DMSO solution of CORM-NS1 is stable for 16 h. The process of the photo induced CO release is studied using two excitation wavelengths, 468 and 525 nm and quantitatively estimated by the myoglobin assay and commercial gas sensor. The electronic structure of CORM-NS1 is calculated at PCM/TD-B3LYP/def2-SVP (or LANL2DZ) level of theory. Interaction of CORM-NS1 with hen egg white lysozyme (HEWL), as a biocompatible carrier, is studied in the dark and upon illumination by means of ESI-MS. In the dark, an adduct peak corresponding to binding of Mn(CO)(3) fragment to HEWL is observed, which disappears upon the illumination with either the green or blue light

  DOI：

  10.1016/j.ica.2018.05.009
• 作为产物：
  描述：

  2-氨基噻唑 、 二(1-苯并三唑基)甲硫酮 以 二氯甲烷 为溶剂， 反应 18.0h， 以91%的产率得到苯并三唑-1-羧硫代酸 2-噻唑基酰胺
  参考文献：
  名称：

  1-（烷基/芳硫代氨基甲酰基）苯并三唑稳定的异硫氰酸酯当量：二取代和三取代的硫脲的合成

  摘要：

  从双（苯并三唑基）甲烷硫酮（3）合成1-（烷基/芳基硫代氨基甲酰基）苯并三唑4a - i的产率为91-99％。然后将试剂4a - g用作异硫氰酸酯等效物，以高产率，方便的方法有效合成10个仲和14个叔硫脲。

  DOI：

  10.1021/jo035680d

文献信息

• Complexes of N-(2-thiazolyl)-1H-benzotriazole-1-carbothioamide with Pd(II), Pt(II), and Zn(II): Spectral, DFT, cytotoxicity and anti-angiogenic effect on MCF-7 cell line
  作者：Ahmed M. Mansour、Magda F. Mohamed

  DOI：10.1016/j.ica.2014.08.034

  日期：2014.11

  method. Time-dependent DFT calculations have been performed to assign the electronic spectra. The complexes in comparison to HL have been screened for their antimicrobial and cytotoxicity activities. Complex 2 (3.08 μg/mL) is more potent than HL and the other complexes that may be attributed to its ionic nature and presence of two easily replaceable ethanol molecules. The capacity of complexes to slow down

  已经筛选了与HL相比的复合物的抗微生物和细胞毒性活性。复合物2（3.08μg/ mL）比HL和其他复合物更有效，这可能归因于其离子性质和两个易于替换的乙醇分子的存在。通过使用RT-PCR技术下调血管内皮生长因子，已经达到了复合物减缓MCF7细胞系增殖的能力。
• 1-(Alkyl/Arylthiocarbamoyl)benzotriazoles as Stable Isothiocyanate Equivalents:  Synthesis of Di- and Trisubstituted Thioureas
  作者：Alan R. Katritzky、Stephane Ledoux、Rachel M. Witek、Satheesh K. Nair

  DOI：10.1021/jo035680d

  日期：2004.4.1

  1-(Alkyl/arylthiocarbamoyl)benzotriazoles 4a−i were synthesized in yields of 91−99% from bis(benzotriazolyl)methanethione (3). Reagents 4a−g were then used as isothiocyanate equivalents for the efficient synthesis of 10 secondary and 14 tertiary thioureas in high-yielding, convenient processes.

  从双（苯并三唑基）甲烷硫酮（3）合成1-（烷基/芳基硫代氨基甲酰基）苯并三唑4a - i的产率为91-99％。然后将试剂4a - g用作异硫氰酸酯等效物，以高产率，方便的方法有效合成10个仲和14个叔硫脲。
• Reactivity of visible-light induced CO releasing thiourea-based Mn(I) tricarbonyl bromide (CORM-NS1) towards lysozyme
  作者：Ahmed M. Mansour、Ola R. Shehab

  DOI：10.1016/j.ica.2018.05.009

  日期：2018.8

  The synthesis of visible-light induced carbon monoxide releasing complexes (photoCORMs) with some perquisites such as solubility in water or in a medium suitable for drug delivery (H2O/DMSO), dark stability under the aerated conditions and CO releasing upon the illumination, is the major challenge for the phototherapeutic CO applications. The reaction of N-(2-thiazoly1)-1H-benzotriazole-1-carbothioamide (HL) with [MnBr(CO)5] affords fac-[MnBr(CO)(3)(HL)] (CORM-NS1). The aerated DMSO solution of CORM-NS1 is stable for 16 h. The process of the photo induced CO release is studied using two excitation wavelengths, 468 and 525 nm and quantitatively estimated by the myoglobin assay and commercial gas sensor. The electronic structure of CORM-NS1 is calculated at PCM/TD-B3LYP/def2-SVP (or LANL2DZ) level of theory. Interaction of CORM-NS1 with hen egg white lysozyme (HEWL), as a biocompatible carrier, is studied in the dark and upon illumination by means of ESI-MS. In the dark, an adduct peak corresponding to binding of Mn(CO)(3) fragment to HEWL is observed, which disappears upon the illumination with either the green or blue light