メチル 2-アジドアセタート

Methyl 2-azidoacetate

HCID 4020482CAS 1816-92-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)CN=[N+]=[N-]
InChIKey: RXYCUKSOYJWGPE-UHFFFAOYSA-N
分子式: C3H5N3O2
平均分子量: 115.09 g/mol
単同位体質量: 115.0381764

名称と識別子

優先名称: Methyl 2-azidoacetate
IUPAC: methyl 2-azidoacetate
現地名: メチル 2-アジドアセタート
英語名: Azidoacetic acid methyl ester
分子式: C3H5N3O2
分子量: 115.0907

名称と別名

Methyl 2-azidoacetate1816-92-8DTXSID70398587RefChem:1089321DTXCID00349446Methyl azidoacetateMETHYLAZIDOACETATEMFCD01311034Acetic acid, 2-azido-, methyl estermethyl 3-diazo-3-azaprop-3-enoateAzidoacetic acid methyl esterAcetic acid, azido-, methyl ester

名称をさらに表示

メチル 2-アジドアセタートMethyl 2-azidoacetate 97%Methyl Azido Acetate-BulkMethyl 2-azidoacetate - M34612-Azido-acetic acid Methyl ester

azido-acetic acid methyl esterAzidoacetic acid, methyl estermethyl azido acetatemethyl azido-acetatemethyl-2-azidoacetateMethyl 2-azidoacetate, 97%SCHEMBL13482799SBB001917

データベース識別子

CAS: 1816-92-8
PubChem CID: 4020482
DTXSID: DTXSID70398587
EC Number: 687-878-4
Nikkaji: J1.247.582I

物性

構造計算による物性

XLogP: 1.2
極性表面積: 40.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 126

物理化学的性質

沸点: 35 °C · 35 °C
比重(密度): 1.182 g/mL · 1.182 g/mL at 25 °C
屈折率: 20 · n20/D1.440
闪点: 48 ℃ · 48℃
外見: liquid
InChI: InChI=1S/C3H5N3O2/c1-8-3(7)2-5-6-4/h2H2,1H3
InChIKey: RXYCUKSOYJWGPE-UHFFFAOYSA-N
SMILES: C(=O)(OC)CN=[N+]=[N-]

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 1993C 3 / PGIII
risk_code: 5-10-36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: 3
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用Methyl 2-azidoacetate is widely used as a precursor to build triazole derivatives via alkyne-azide click chemistry. Some of the examples include the synthesis of coumarin-triazole derivatives as potential antiplasmodial agents and macrocyclic triazole containing largazole analogs as histone deacetylases-1 (HDAC1) inhibitors.It can be used to synthesize various pyrrole derivatives by Knoevenagel condensation as in the synthesis of near-infrared boron dipyrromethene (BODIPY) donors for organic tandem solar cells.It can also be used in Hemetsberger-Knittel synthesis of substituted 5-, 6-, and 7-azaindoles.Synthesis of highly fluorescent pyreno[2,1-b]pyrroles using methyl 2-azidoacetate as one of the reagents.