(4-アミノフェノキシ)酢酸メチル

Methyl(4-aminophenoxy)acetate

HCID 6422115

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59954-04-0
標準SMILES: COC(=O)COc1ccc(N)cc1
InChIKey: YDWPOGYTJVQQIL-UHFFFAOYSA-N
分子式: C9H11NO3
平均分子量: 181.19 g/mol
単同位体質量: 181.07389321

名称と識別子

優先名称: Methyl(4-aminophenoxy)acetate
IUPAC: methyl 2-(4-aminophenoxy)acetate
現地名: (4-アミノフェノキシ)酢酸メチル
英語名: (4-Aminophenoxy)acetic acid methyl ester
分子式: C9H11NO3
分子量: 181.19

名称と別名

Methyl(4-aminophenoxy)acetateRefChem:818410804-993-959954-04-0methyl 2-(4-aminophenoxy)acetatemethyl (4-aminophenoxy)acetate(4-aminophenoxy)acetic acid methyl esterAcetic acid, (4-aminophenoxy)-, methyl esterMFCD03942351C9H11NO3Acetic acid, (4-aminophenoxy)-, methyl ester, hydrochloridemethyl 4-aminophenoxyacetate

名称をさらに表示

(4-アミノフェノキシ)酢酸メチル(4-アミノフェノキシ)酢酸メチル HYDROCHLORIDEメチル 2-(4-アミノフェノキシ)アセタートmethyl 2-(4-aminophenoxy)ethanoate2-(4-aminophenoxy)acetic acid methyl estermethyl (4-aminophenoxy)acetate hydrochloridemethyl (4-aminophenoxy)acetate(SALTDATA: FREE)

(4-Aminophenoxy)acetic acid, methyl esterAcetic acid, 2-(4-aminophenoxy)-, methyl ester4-methoxycarbonylmethoxyanilineSCHEMBL223169methyl (p-aminophenoxy)acetatemethyl2-(4-aminophenoxy)acetateDTXSID30423642ALBB-025582

データベース識別子

CAS: 59954-04-0
PubChem CID: 6422115
DTXSID: DTXSID30423642
EC Number: 804-993-9
Nikkaji: J90.075C

物性

構造計算による物性

XLogP: 0.7
極性表面積: 61.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 164

物理化学的性質

融点: 65 · 65-66 °C(Solv: water (7732-18-5))
沸点: 306.4 · 306.4±17.0 °C(Predicted)
比重(密度): 1.19 · 1.190±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, protect from light
溶解性: soluble in Dichloromethane
酸解離定数(Pka): 4.88 · 4.88±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 CategoriesAcute Tox. 4 (50%)

安全データ

hs_code: 2922500090

化学と産業

応用分野 · 1 件

使用Methyl (4-Aminophenoxy)acetate is an intermediate in synthesizing 2-(4-(Methylsulfonamido)phenoxy)acetic Acid-13C (M332217), an isotopically labelled analogue of 2-(4-(Methylsulfonamido)phenoxy)acetic Acid (M332215), which is a metabolite of antiarrhythmic drug Dofetilide (D525700), a potassium channel blocker.