5,6-diamino-2-mercapto-1-(phenylmethyl)-4(1H)-pyrimidinone | 59008-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5,6-diamino-2-mercapto-1-(phenylmethyl)-4(1H)-pyrimidinone
• 英文别名: 1-Benzyl-5,6-diamino-2-thiouracil；5,6-diamino-1-benzyl-2-sulfanylidenepyrimidin-4-one
• CAS: 59008-19-4
• 化学式: C₁₁H₁₂N₄OS
• 分子量: 248.308
• InChiKey: SXVNECJTWLYDEA-UHFFFAOYSA-N

物化性质

• 熔点：
  242 °C
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  117
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 1-Benzyl-5,6-diaminio-2-thiouracil
CAS-No. : 59008-19-4
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 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
S-phrase(s) none
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C11H12N4OS
Molecular Weight : 248,3 g/mol
Component Concentration
1-Benzyl-5,6-diaminio-2-thiouracil
CAS-No. 59008-19-4 -

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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
Flush eyes with water as a precaution.
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. 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.
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
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
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
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).

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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 no data available
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: -0,053
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
Strong 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
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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
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
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  5,6-diamino-2-mercapto-1-(phenylmethyl)-4(1H)-pyrimidinone 在 sodium hydroxide 、 formamide 作用下， 反应 2.03h， 生成 2-氨基-3-苄基-7H-嘌呤-6-酮
  参考文献：
  名称：

  人嘌呤核苷磷酸化酶的抑制剂。8-氨基-3-苄基次黄嘌呤及相关类似物的合成及生物活性。

  摘要：

  已合成了一系列3-取代的次黄嘌呤（6-10，14-17）和相关类似物（22，23）作为嘌呤核苷磷酸化酶（PNP）的抑制剂，可以想象它们可作为T细胞选择性免疫抑制剂，与在自身免疫性疾病（例如类风湿性关节炎），器官移植和T细胞白血病中具有潜在用途。通过放射化学分析评估了化合物的PNP活性，以及​​它们对T淋巴母细胞系（MOLT-4）的细胞毒性作用。在3-苄基次黄嘌呤（7a）上进行适当的取代（PNP分析中的IC50，112 microM; MOLT-4分析中的IC50，204.2 microM）增加效力：8-氨基（17a; 42.6，65.2），2-羟基（9a; 13.4， 28.6），2-氨基（10a; 11.4，29.1）和2,8-二氨基（16a; 5.0，11.9）。迄今为止，如16b-d中16a的3-芳基取代基的变化未能进一步提高效力。如22a和23a所示，用类似的氮或硫官能团代替7a中

  DOI：

  10.1021/jm00086a014
• 作为产物：
  描述：

  N-苄基硫脲 在 sodium hydroxide 、 sodium dithionite 、 sodium ethanolate 作用下， 以 乙二醇甲醚 为溶剂， 反应 6.33h， 生成 5,6-diamino-2-mercapto-1-(phenylmethyl)-4(1H)-pyrimidinone
  参考文献：
  名称：

  人嘌呤核苷磷酸化酶的抑制剂。8-氨基-3-苄基次黄嘌呤及相关类似物的合成及生物活性。

  摘要：

  已合成了一系列3-取代的次黄嘌呤（6-10，14-17）和相关类似物（22，23）作为嘌呤核苷磷酸化酶（PNP）的抑制剂，可以想象它们可作为T细胞选择性免疫抑制剂，与在自身免疫性疾病（例如类风湿性关节炎），器官移植和T细胞白血病中具有潜在用途。通过放射化学分析评估了化合物的PNP活性，以及​​它们对T淋巴母细胞系（MOLT-4）的细胞毒性作用。在3-苄基次黄嘌呤（7a）上进行适当的取代（PNP分析中的IC50，112 microM; MOLT-4分析中的IC50，204.2 microM）增加效力：8-氨基（17a; 42.6，65.2），2-羟基（9a; 13.4， 28.6），2-氨基（10a; 11.4，29.1）和2,8-二氨基（16a; 5.0，11.9）。迄今为止，如16b-d中16a的3-芳基取代基的变化未能进一步提高效力。如22a和23a所示，用类似的氮或硫官能团代替7a中

  DOI：

  10.1021/jm00086a014

文献信息

• [EN] OTIC FORMULATIONS FOR DRUG-INDUCED OTOTOXICITY<br/>[FR] FORMULATIONS OTIQUES POUR L'OTOTOXICITÉ INDUITE PAR UN MÉDICAMENT
  申请人：OTONOMY INC

  公开号：WO2021087408A1

  公开（公告）日：2021-05-06

  Provided herein are methods for preventing and/or reducing the severity of drug induced ototoxicity. Provided herein are methods for recovery from hearing loss due to drug-induced ototoxicity.
• Inhibitors of human purine nucleoside phosphorylase. Synthesis and biological activities of 8-amino-3-benzylhypoxanthine and related analogs
  作者：Peter W. K. Woo、Catherine R. Kostlan、Jagadish C. Sircar、Mi K. Dong、Richard B. Gilbertsen

  DOI：10.1021/jm00086a014

  日期：1992.4

  A series of 3-substituted hypoxanthines (6-10, 14-17) and related analogues (22, 23) have been synthesized as inhibitors of purine nucleoside phosphorylase (PNP), which may conceivably act as T-cell-selective immunosuppressive agents with potential utility in autoimmune disorders such as rheumatoid arthritis, in organ transplantations, and in T-cell leukemias. The compounds were evaluated for their

  已合成了一系列3-取代的次黄嘌呤（6-10，14-17）和相关类似物（22，23）作为嘌呤核苷磷酸化酶（PNP）的抑制剂，可以想象它们可作为T细胞选择性免疫抑制剂，与在自身免疫性疾病（例如类风湿性关节炎），器官移植和T细胞白血病中具有潜在用途。通过放射化学分析评估了化合物的PNP活性，以及​​它们对T淋巴母细胞系（MOLT-4）的细胞毒性作用。在3-苄基次黄嘌呤（7a）上进行适当的取代（PNP分析中的IC50，112 microM; MOLT-4分析中的IC50，204.2 microM）增加效力：8-氨基（17a; 42.6，65.2），2-羟基（9a; 13.4， 28.6），2-氨基（10a; 11.4，29.1）和2,8-二氨基（16a; 5.0，11.9）。迄今为止，如16b-d中16a的3-芳基取代基的变化未能进一步提高效力。如22a和23a所示，用类似的氮或硫官能团代替7a中