Ethyl 3-aminobenzoate (HCID 11400)

概要

Tricaine is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It is functionally related to a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+).

名称と識別子

優先名称: Ethyl 3-aminobenzoate
IUPAC: ethyl 3-aminobenzoate
現地名: 3-アミノ安息香酸エチル
英語名: Ethyl 3-aminobenzoate
分子式: C9H11NO2
分子量: 165.19

名称と別名

Ethyl 3-aminobenzoate582-33-23-Aminobenzoic acid ethyl ester3-(Ethoxycarbonyl)anilineBenzoic acid, 3-amino-, ethyl esterm-EthoxycarbonylanilineETHYL M-AMINOBENZOATEm-Aminobenzoic acid, ethyl esterAI3-02743NSC-3959302591PHL19DTXSID1044011

名称をさらに表示

3-アミノ安息香酸エチルm-アミノ安息香酸エチルエチル=m-アミノベンゾアート3アミノ安息香酸エチルエチル＝3-アミノベンゾアートM‐アミノ安息香酸エチル3-アミノ安息香酸エチル, 98%エチル 3-アミノベンゾアートAKOS BB-7960ASISCHEM C75341ethyl-m-aminobenzpateBenzocaine impurity CBenzocaine EP Impurity C3-Aminobenzoic acid ethyl

CHEBI:81494NSC395933-Aminobenzoic acid, ethyl ester, methanesulfonateTricaine methane sulfonateRefChem:56159DTXCID9024011209-482-9Tricaine

データベース識別子

CAS: 582-33-2
PubChem CID: 11400
DTXSID: DTXSID1044011
ChEMBL: CHEMBL1702228
ChEBI: CHEBI:81494
UNII: 02591PHL19
EC Number: 209-482-9
Nikkaji: J47.824E

物性

構造計算による物性

XLogP: 1.8
極性表面積: 52.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 159

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Aminobenzoic Acids

Nitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesOptical coefficient

Physical Description · 2 件

Colorless liquid; [Sigma-Aldrich MSDS]

White solid; [Merck Index] Light grey powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 27 · 27-30°C
沸点: 172 · 172-175 °C/13 mmHg (lit.)
比重(密度): 1.107 g/mL · 1.107 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.560(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 液体または低融点固体
酸解離定数(Pka): 3.5 · 3.50±0.10(Predicted)
比重: 1.127 · 1.127 (20/4℃)
色: クリアイエロー～ライトブラウン
BRN: 1101967 · 1101967
InChI: 1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKey: ZMCBYSBVJIMENC-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(N)c1
LogP: 1.54 · 1.540 (est)
CAS データベース: 582 · 582-33-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzoic acid, 3-amino-, ethyl ester(582-33-2)
EPAの化学物質情報: 3 · Ethyl 3-aminobenzoate (582-33-2)

化学的性質

化学的特性clear yellow to light brown liquid or low melting

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzoic acid, 3-amino-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 2 件

A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Intravenous LD50 (mouse) = 180 mg/kg; Causes general anesthesia in acute studies of frogs; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29224999
risk_code: 36/37/38
化審法: (3)-1443
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.

用途と製造

UsesUsed as an anesthetic for fish; [Merck Index]

General Manufacturing InformationBenzoic acid, 3-amino-, ethyl ester: ACTIVE

応用分野

用途有機合成原料。

上流・下流製品情報

上流原料

3-アミノ安息香酸

下流製品

3-アミノ-N-メチルベンズアミド 3-(BOC-アミノ)安息香酸 3-ブロモ安息香酸エチル 3-[[4-アミノ-9,10-ジヒドロ-9,10-ジオキソ-3-(ソジオスルホ)アントラセン-1-イル]アミノ]安息香酸エチル Benzoic acid, 3-nitroso-, ethyl ester ethyl 3-[(3-chloropyridin-2-yl)amino]benzoate 3-Hydrazino-benzoic acid ethyl ester 3-({[(2-クロロエチル)アミノ]-カルボニル}アミノ)安息香酸エチル 3-(フェニルアミノ)安息香酸エチル 1-(3-エトキシカルボニルフェニル)-2-チオ尿素

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補足説明

定義ChEBI: A benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish.

3-アミノ安息香酸エチル

基本情報

概要