2'-Nitro-p-acetanisidide 4-甲氧基-2-硝基乙酰苯胺

CAS 119-81-3 MFCD00017018

化学结构图

119-81-3
SMILES: COc1ccc(NC(C)=O)c([N+](=O)[O-])c1

化学属性

Mol. FormulaC9H10N2O4
Mol. Weight210.19
Melting Point117-118 °C
TSCAYes
Appearance 黄色针状结晶。熔点116-117℃。溶于乙醇、乙醚、苯。
Boiling Point349.7 °C at 760 mmHg

别名和识别编码

Chemical Name2'-Nitro-p-acetanisidide
CAS Number119-81-3
Alfabeta NameMETHOXYNITROPHENYLACETAMIDE N42()----
MDL NumberMFCD00017018
Synonym Omeprazole impurity 1 {LY} Omeprazole impurity 1 {} {LY} Omeprazole impurity 1 {} {} {LY} Omeprazole impurity 1 {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Omeprazole impurity 1 {} {} {} {} {} {} {} {} {} {} {}
EC Number204-353-3
Beilstein Registry Number2809678
Chemical Name Translation4-甲氧基-2-硝基乙酰苯胺
Wiswesser Line NotationWNR CO1 FMV1
InChIKeyQGEGALJODPBPGR-UHFFFAOYSA-N
LabNetwork Molecule IDLN00146330
Canonical SMILESCC(NC1=CC=C(OC)C=C1[N+]([O-])=O)=O
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分类

  • Amines
  • Aromatics
  • Isotope Labelled Compounds
  • Pharmaceuticals
  • Intermediates & Fine Chemicals
  • {KO} Nitros

产品应用

  • Methacetin (M258770) derivative. Used in the synthesis of a Thiabendazole

安全信息

Warnings IRRITANT
RTECSAE8310000
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
Packing GroupIII
Hazard Class6.1
UN Number 2811 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#00426

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 5
Y
H-bond Acceptors
4
Rotatable Bonds
2
H-bond Donors
1
LogP
5.963999999999999e-001

其他信息

  • Alfa Aesar:4'-甲氧基-2'-硝基乙酰苯胺,98+% 4'-Methoxy-2'-nitroacetanilide, 98+%(119-81-3)
  • 方法一:由对甲氧基乙酰苯胺经硝化反应而得。将氯苯、对甲氧基乙酰苯胺及少许亚硫酸氢钠投入硝化反应锅，调速温度至28℃，将61%的硝酸于4h内加入。开始2h加入3/5，后2h加入2/5，反应温度控制在25-30℃，加料过程中每小时再加入少许亚硫酸氢钠。加毕，于25-30℃继续反应1.5h。加水静置后，分去上层酸水，得4-甲氧基-2-硝基乙酰苯胺的氯苯溶液，脱溶后得成品。
  • MOL 文件:119-81-3.mol
  • 图谱信息:4-甲氧基-2-硝基乙酰苯胺 (119-81-3)红外图谱(IR2) 4-甲氧基-2-硝基乙酰苯胺 (119-81-3)质谱(MS) 4-甲氧基-2-硝基乙酰苯胺 (119-81-3)红外图谱(IR1)
  • 用途一:用于染料和药物的生产。
  • Sigma Aldrich:119-81-3(sigmaaldrich)
  • 上游原料:亚硫酸氢钠 --> 4'-甲氧基乙酰苯胺

系列性分类

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