Ethyl 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylate 2-氰基-3-(1,3-苯并二噁茂-5-基)丙烯酸乙脂

CAS 2286-56-8 MFCD00022988

化学结构图

2286-56-8
SMILES: CCOC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2

化学属性

Mol. FormulaC13H11NO4
Mol. Weight245.23
Melting Point95-97 °C

别名和识别编码

Chemical NameEthyl 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylate
CAS Number2286-56-8
Alfabeta NameETHYLBENZODIOXOLYLCYANOACRYLATE 31352()------,
MDL NumberMFCD00022988
Chemical Name Translation2-氰基-3-(1,3-苯并二噁茂-5-基)丙烯酸乙脂
InChIKeyRYGTWDAUOUMNRA-BJMVGYQFSA-N
Synonym Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-2-cyanoacrylate {} {} {} {} {} {} {} {} {} {} {} {} {LY} Ethyl 3-(benzo[d][
Wiswesser Line NotationT56 BO DO CHJ G1UYCN&VO2
Beilstein Registry Number0089472
PubChem Substance ID640052
InChIInChI=1S/C13H11NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-6H,2,8H2,1H3/b10-5+
Canonical SMILESO=C(OCC)C(C#N)=CC1=CC=C(OCO2)C2=C1
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分类

  • {KO} Nitriles
  • {KO} Esters

安全信息

Warnings IRRITANT
RTECSGD8565000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 320 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#03294

Storage condition

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 5
Y
H-bond Donors
0
H-bond Acceptors
5
Rotatable Bonds
5
LogP
1

系列性分类

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