2-(3-メトキシフェニル)エチルアミン

3-Methoxyphenethylamine

HCID 74866

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部分構造検索類似構造を探す

基本情報

CAS: 2039-67-0
標準SMILES: COc1cccc(CCN)c1
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
分子式: C9H13NO
平均分子量: 151.21 g/mol
単同位体質量: 151.09971404

名称と識別子

優先名称: 3-Methoxyphenethylamine
IUPAC: 2-(3-methoxyphenyl)ethanamine
現地名: 2-(3-メトキシフェニル)エチルアミン
英語名: 3-Methoxyphenethylamine
分子式: C9H13NO
分子量: 151.21

名称と別名

3-Methoxyphenethylamine2039-67-03-Methoxyphenylethylamine7WX5W6GM6FNSC-124706DTXSID10174327O-methyl-3-tyramineRefChem:503279DTXCID9096818218-017-92-(3-Methoxyphenyl)ethanamineBenzeneethanamine, 3-methoxy-

名称をさらに表示

2-(3-メトキシフェニル)エチルアミン3-メトキシフェネチルアミン3-メトキシベンゼンエタンアミン2-(3-メトキシフェニル)エタンアミン3-(2-アミノエチル)アニソール3‐メトキシフェネチルアミンM-メトキシフェネチルアミン2-(3-メトキシフェニル)エタン-1-アミン2-(3-methoxyphenyl)-1-ethanamine3-MethoxyphenethyLRARECHEM AL BW 00543-Methoxyphenethylam3-Methoxyphenethyl aeXylose Impurity 13-13C

2-(3-Methoxyphenyl)ethylaminem-Methoxyphenethylamine2-(3-methoxyphenyl)ethan-1-amine2-(3-Methoxy-phenyl)-ethylaminem-MethoxyphenylethylaminePhenethylamine, m-methoxy-3-Methoxy-4-hydroxyphenylethylamineMFCD00008187

データベース識別子

CAS: 2039-67-0
PubChem CID: 74866
DTXSID: DTXSID10174327
ChEMBL: CHEMBL316698
UNII: 7WX5W6GM6F
EC Number: 218-017-9
Nikkaji: J50.060G

物性

構造計算による物性

XLogP: 1.6
極性表面積: 35.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 106

物理化学的性質

沸点: 118 · 118-119 °C/6 mmHg (lit.)
比重(密度): 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.538(lit.)
闪点: 230 °F · >230 °F
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
外見: 液体
酸解離定数(Pka): 9.96 · 9.96±0.10(Predicted)
比重: 1.04 · 1.04
色: 黄色
水溶解度: 不溶性
BRN: 775202 · 775202
InChI: InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
SMILES: C1(CCN)=CC=CC(OC)=C1
CAS データベース: 2039 · 2039-67-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Methoxyphenethylamine(2039-67-0)

化学的性質

化学的特性clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (97.8%)

安全データ

F: 34
wgk: 3
rtecs: SH7835000
ridadr: UN 2735 8/PG 3
毒性: mouse,LDLo,intraperitoneal,230mg/kg (230mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATIONBEHAVIORAL: EXCITEMENT,Journal of Physiology. Vol. 76, Pg. 224, 1932.
hs_code: 29222990
risk_code: 34
消防法: 危-4-3-III
hazard_code: C,Xi
safety_code: 26-36/37/39-45-27
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用3-Methoxyphenethylamine was used in the perfluorooctanesulfonic acid catalyzed Pictet-Spengler reaction. It was also used in the synthesis of 1,3-oxazepines via palladium-catalyzed intramolecular coupling.

一般的な説明The spectral binding affinity for 3-methoxyphenethylamine was studied to examine the determinants of P450 2D6 catalysis.