2,3,5,6,7,8-六氢-2-硫代-4(1H)-喹唑啉酮 | 16064-21-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 2,3,5,6,7,8-六氢-2-硫代-4(1H)-喹唑啉酮
• 中文别名: 2-磺酰基-5,6,7,8-四氢-4-羟基喹唑啉
• 英文名称: 2-mercapto-4(3H)-tetrahydroquinazolinone
• 英文别名: 5,6,7,8-Tetrahydrochinazolin-4(3H)-on-2(1H)-thion；2-sulfanylidene-1,2,3,4,5, 6,7,8-octahydroquinazolin-4-one；2-sulfhydryl-5,6,7,8-tetrahydroquinazolin-4(3H)-one；5,6-Tetramethylen-2-thiouracil；2-thioxo-2,3,5,6,7,8-hexahydro-1H-quinazolin-4-one；2-Thioxo-2,3,5,6,7,8-hexahydro-1H-chinazolin-4-on；2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinazolin-4-one
• CAS: 16064-21-4
• 化学式: C₈H₁₀N₂OS
• 分子量: 182.246
• InChiKey: BRCPOVNFTXLBPI-UHFFFAOYSA-N

物化性质

• 熔点：
  337-339°C
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  73.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090
• 危险类别：
  IRRITANT

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Thioxo-2,3,5,6,7,8-Hexahydro-4(1H)-
Quinazolinone
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.
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
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 182,25 g/mol
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
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.
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
No special environmental precautions required.
Methods and materials for containment and cleaning up
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
Provide appropriate exhaust ventilation at places where dust is formed.
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.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart 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
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
No special environmental precautions required.

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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- 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
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
No data available
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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.
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
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Further information
Copyright 2014 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：

  2,3,5,6,7,8-六氢-2-硫代-4(1H)-喹唑啉酮 在 臭氧 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 1.0h， 以77%的产率得到5,6,7,8-四氢喹唑啉-2,4(1H,3H)-二酮
  参考文献：
  名称：

  臭氧和3,3-二甲基-1,2-二环氧乙烷将取代的2-硫尿嘧啶和嘧啶-2-硫酮氧化。

  摘要：

  臭氧和3,3-二甲基-1,2-二环氧乙烷与取代的2-硫尿嘧啶和嘧啶-2-硫酮反应，得到几种有趣的脱硫产物。质子与非质子相反的溶剂对氧化过程的影响是惊人的。

  DOI：

  10.1016/s0040-4020(01)81121-2
• 作为产物：
  描述：

  2-环己酮甲酸乙酯 在 sodium 、 苯 作用下， 生成 2,3,5,6,7,8-六氢-2-硫代-4(1H)-喹唑啉酮
  参考文献：
  名称：

  Taschner, Roczniki Chemii, 1951, vol. 25, p. 315,329,333

  摘要：

  DOI：

文献信息

• [EN] HETEROARYL DERIVATIVES AS SEPIAPTERIN REDUCTASE INHIBITORS<br/>[FR] DÉRIVÉS D'HÉTÉROARYLE À UTILISER EN TANT QU'INHIBITEURS DE SÉPIAPTÉRINE RÉDUCTASE
  申请人：QUARTET MEDICINE INC

  公开号：WO2017059191A1

  公开（公告）日：2017-04-06

  Inhibitors of sepiapterin reductase of formula (I) or (I'), wherein the substituents are defined as in the claims, and uses of sepiapterin reductase inhibitors in analgesia, treatment of acute and chronic pain, anti-inflammation, and immune cell regulation are disclosed.

  式(I)或(I')的色氨酰还原酶抑制剂，其中取代基如权利要求中所定义，以及这些色氨酰还原酶抑制剂在镇痛、治疗急慢性疼痛、抗炎和免疫细胞调节中的用途被公开。
• [EN] QUINAZOLINONE COMPOUNDS AND DERIVATIVES THEREOF<br/>[FR] COMPOSÉS QUINAZOLINONES ET LEURS DÉRIVÉS
  申请人：AMGEN INC

  公开号：WO2014036022A1

  公开（公告）日：2014-03-06

  Compounds of Formula I are useful inhibitors of tankyrase. Compounds of Formula I have the following structure: where the definitions of the variables are provided herein.

  公式I的化合物是坦克酶的有用抑制剂。公式I的化合物具有以下结构：其中变量的定义在此提供。
• [EN] RADIOLABELED DARAPLADIB AND ANALOGS THEREOF AND THEIR USE AS IMAGING COMPOUNDS<br/>[FR] DARAPLADIB RADIOMARQUÉ, SES ANALOGUES ET LEUR UTILISATION EN TANT QUE COMPOSÉS D'IMAGERIE
  申请人：INST NAT SANTE RECH MED

  公开号：WO2019063634A1

  公开（公告）日：2019-04-04

  The present inventors have developed new radiolabeled Darapladib and analogs thereof which can be used for the specific detection of vulnerable atherosclerotic plaques by targeting lipoprotein-associated phospholipase A2 (Lp-PLA2) which is a biomarker of choice concerning inflammation and atherosclerosis progression. Thus, the present invention relates to radiolabeled Darapladib and analogs thereof and their use as imaging compounds.

  目前的发明者已经开发出新的放射标记的达拉普利德及其类似物，可以通过靶向脂蛋白相关磷脂酶A2（Lp-PLA2）用于特异性检测易受损动脉粥样硬化斑块，该酶是关于炎症和动脉粥样硬化进展的首选生物标志物。因此，本发明涉及放射标记的达拉普利德及其类似物以及它们作为成像化合物的用途。
• Studies on Antiulcer Agents. IV. Antiulcer Effects of 2-Benzylthio-5,6,7,8-tetrahydro-4(3H)-quinazolinones and Related Compounds.
  作者：Kohji TERASHIMA、Hiroshi SHIMAMURA、Akito KAWASE、Yuji TANAKA、Teru TANIMURA、Toshiaki KAMISAKI、Yasuhiro ISHIZUKA、Makoto SATO

  DOI：10.1248/cpb.43.2021

  日期：——

  experimental gastric and duodenal ulcers induced by some ulcerogenic agents. Based on a comparison of the antiulcer properties of 8 with those of the lead compounds (1 and 2) and cimetidine, it appears that, for improvement of antiulcer activity, the reduction of gastric acidity is a more important factor than the reduction of gastric volume output or gastric total acid output.

  为了找到更有效的抗溃疡药，合成了一系列2-苄硫基5,6,7,8-四氢-4（3H）-喹唑啉酮和相关化合物，并在组胺刺激的胃液分泌模型中进行了评估。2-（二甲基氨基）苄硫基衍生物（8）的钠盐显示出胃粘膜保护和胃抗分泌活性，并且还对某些由致溃疡剂引起的实验性胃和十二指肠溃疡有效。通过将8的抗溃疡特性与先导化合物（1和2）和西咪替丁的抗溃疡特性进行比较，可以看出，为了提高抗溃疡活性，降低胃酸度比降低胃体积更重要。输出或胃中总酸输出。
• Targeting the Hemopexin-like Domain of Latent Matrix Metalloproteinase-9 (proMMP-9) with a Small Molecule Inhibitor Prevents the Formation of Focal Adhesion Junctions
  作者：Vincent M. Alford、Anushree Kamath、Xiaodong Ren、Kunal Kumar、Qianwen Gan、Monaf Awwa、Michael Tong、Markus A. Seeliger、Jian Cao、Iwao Ojima、Nicole S. Sampson

  DOI：10.1021/acschembio.7b00758

  日期：2017.11.17

  metalloproteinases (MMPs) for the treatment of various cancers. The MMP catalytic domains are highly conserved, whereas the hemopexin-like domains of MMPs are unique to each family member. The hemopexin-like domain of MMP-9 enhances cancer cell migration through self-interaction and heterointeractions with cell surface proteins including CD44 and α4β1 integrin. These interactions activate EGFR-MAP kinase dependent

  靶标特异性的缺乏极大地阻碍了针对多种疾病的基质金属蛋白酶（MMP）抑制剂开发的成功。MMP的催化结构域是高度保守的，而MMP的血红素样结构域对于每个家族成员而言都是唯一的。MMP-9的血红素样结构域通过与CD44和α4β1整联蛋白等细胞表面蛋白的自相互作用和异相互作用增强癌细胞的迁移。这些相互作用激活了EGFR-MAP激酶依赖性信号传导，导致细胞迁移。在这项工作中，我们基于命中分子N- [4-（二氟甲氧基）苯基] -2-[（4-氧代-6-丙基-1 H-嘧啶-2-基）硫烷基]-生成了一个化合物库乙酰胺，靶向MMP-9的血红素样结构域。我们确定N- （4-氟苯基）-4-（4-氧代-3,4,5,6,7,8- hexahydroquinazolin -2-基硫基）丁酰胺，3c中，作为有效铅（ķ d = 320纳米），其具体的与proMMP-9血红素样结构域结合。我们证明Mc-9均二聚体的3c破坏阻