4-Hydroxy-6-(trifluoromethyl)pyrimidine 4-羟基-6-三氟甲基嘧啶

CAS 1546-78-7 MFCD00192530

化学结构图

1546-78-7
SMILES: O=c1cc(C(F)(F)F)nc[nH]1

化学属性

Mol. FormulaC5H3F3N2O
Mol. Weight164.09
Melting Point169-171°C
Density1.422
Boiling Point229°C at 760 mmHg

别名和识别编码

Chemical Name4-Hydroxy-6-(trifluoromethyl)pyrimidine
CAS Number1546-78-7
Alfabeta NameTRIFLUOROMETHYLPYRIMIDINOL 64()---
MDL NumberMFCD00192530
EC Number250-023-7
Beilstein Registry Number145548
Synonym 6-(Trifluoromethyl)-1H-pyrimidin-4-one {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-1H-pyrimidin-4-one {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 6-(Trifluoromethyl)-
PubChem Substance ID135458620
Reaxys-RN10062004
Chemical Name Translation4-羟基-6-三氟甲基嘧啶
LabNetwork Molecule IDLN00005491
InChIInChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-2-9-3/h1-2H,(H,9,10,11)
Canonical SMILESC1=C(C(F)(F)F)NC=NC1=O
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分类

  • {SNA} Building Blocks, C4 to C5, Chemical Synthesis, Heterocyclic Building Blocks, Pyrimidines
  • {KO} HeteroArylOH

安全信息

Warnings IRRITANT
Signal word Warning
GHS Symbol
WGK Germany3
Safety Statements
  • 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 Wear suitable protective clothing 穿戴适当的防护服；
  • 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；
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
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。
  • P264+P265
  • 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+P350
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P313
  • P332+P317
  • P337+P313
  • P337+P317
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P362+P364
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi
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
1
H-bond Acceptors
3
Rotatable Bonds
0
LogP
1

其他信息

  • Sigma Aldrich:1546-78-7(sigmaaldrich)
  • MOL 文件:1546-78-7.mol
  • 上游原料:乙醇 --> 盐酸 --> 乙酸乙酯 --> 甲醇 --> 钠 --> 硫酸钠 --> 正己烷 --> 三氟乙酰乙酸乙酯 --> 醋酸甲脒 --> 甲脒盐酸盐
  • 4-羟基-6-三氟甲基嘧啶价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 T1601 4-羟基-6-三氟甲基嘧啶 6-Trifluoromethyl-4-pyrimidinol 5G 1170元 2014/06/02 T1601 4-羟基-6-三氟甲基嘧啶 6-Trifluoromethyl-4-pyrimidinol 25G 3910元
  • TCI Shanghai:4-羟基-6-三氟甲基嘧啶 6-Trifluoromethyl-4-pyrimidinol,>;98.0%(T)(1546-78-7)
  • 图谱信息:4-羟基-6-三氟甲基嘧啶(1546-78-7)红外图谱(IR1) 4-羟基-6-三氟甲基嘧啶(1546-78-7)核磁图( 1 HNMR) 4-羟基-6-三氟甲基嘧啶(1546-78-7)质谱(MS) 4-羟基-6-三氟甲基嘧啶(1546-78-7)核磁图( 13 CNMR) 4-羟基-6-三氟甲基嘧啶(1546-78-7)红外图谱(IR2)
  • 4-羟基-6-三氟甲基嘧啶价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/04/16 T1601 4-羟基-6-三氟甲基嘧啶 6-Trifluoromethyl-4-pyrimidinol 5G 1200元 2011/04/16 T1601 4-羟基-6-三氟甲基嘧啶 6-Trifluoromethyl-4-pyrimidinol 25G 4000元
  • 检测方法:HPLC,NMR

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

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