2-Sulfanylidene-6-(Trifluoromethyl)-2,3-Dihydropyrimidin-4(1H)-One 2-亚磺酰基-6-（三氟甲基）-2,3-二氢嘧啶-4（1H）-酮

CAS 368-54-7 MFCD00112978

化学结构图

368-54-7
SMILES: O=c1cc(C(F)(F)F)[nH]c(=S)[nH]1

化学属性

Mol. FormulaC5H3F3N2OS
Mol. Weight196.15
Melting Point234°C
TSCANo
Boiling Point284.1°C at 760 mmHg

别名和识别编码

Chemical Name2-Sulfanylidene-6-(Trifluoromethyl)-2,3-Dihydropyrimidin-4(1H)-One
CAS Number368-54-7
Alfabeta NameSULFANYLTRIFLUOROMETHYLPYRIMIDINOL 264()-----
MDL NumberMFCD00112978
Synonym 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {} {} {} {} {} {LY} 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
PubChem Substance ID253661266
Chemical Name Translation2-亚磺酰基-6-（三氟甲基）-2,3-二氢嘧啶-4（1H）-酮
LabNetwork Molecule IDLN00110638
Reaxys-RN4414896
InChIInChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
Canonical SMILESSC1=NC(C(F)(F)F)=CC(O)=N1
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分类

  • {uni_hamburg} no charge; nitrogen heterocycle; 6RingOnly; 6ring; amide; lactame; 1fragment
  • {SNA} Building Blocks, C4 to C5, Chemical Synthesis, Heterocyclic Building Blocks, Pyrimidines
  • {KO} HeteroArylOH
  • {KO} Thiols

相关文献及参考

  • Short: IV/1a Title: Densities of Liquid Systems: Nonaqueous Systems and Ternary Aqueous Systems Author: Lacmann, R.; Synowietz, C. Editor: Schäfer, Kl. Source: Landolt-Börnstein, New Series Volume: IV/1a Year: 1974 ISBN: 3-540-06269-6 ISBN: 978-3-540-06269-1 Internet Resource: DOI:10.1007/b20003 RefComment: X, 716 pages. Hardcover Abstract: Volume IV/1 contains information on the densities of liquid systems. It may be considered as a supplement to volume II/1 of the 6th Edition, which contains only a few data on nonaqueous systems. Data are not listed for all systems but primarily for those of greater interest where data for a larger range of concentrations were available.

安全信息

Warnings IRRITANT
WGK Germany3
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S37 Wear suitable gloves 戴适当手套；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
  • S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Hazard Codes Xi
Signal word Warning
GHS Symbol
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338+P337+P313
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Donors
2
H-bond Acceptors
3
Rotatable Bonds
0
LogP
2

其他信息

  • 4-羟基-6-(三氟甲基)嘧啶-2-硫醇价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/05/25 43873 4-羟基-6-三氟甲基嘧啶-2-硫醇, 97+% 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol, 97+% 500mg 419元 2010/05/25 43873 4-羟基-6-三氟甲基嘧啶-2-硫醇, 97+% 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol, 97+% 2g 1320元 2010/05/25 43873 4-羟基-6-三氟甲基嘧啶-2-硫醇, 97+% 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol, 97+% 10g 5278元
  • Hazard Note:Irritant
  • Alfa Aesar:4-羟基-6-三氟甲基嘧啶-2-硫醇,97+% 4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol, 97+%(368-54-7)
  • MOL 文件:368-54-7.mol
  • Sigma Aldrich:368-54-7(sigmaaldrich)

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Pyrimidines 嘧啶
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Chemicals by Class 化学分类法
  4. Halogenated 卤化物 (氟氯溴碘)
  5. Fluoro 氟化物
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Pyrimidines 嘧啶
  5. C4 to C5 - Pyrimidines