CAS 6968-76-9 1-(3-Methoxyphenyl)piperazine dihydrochloride (HCID 81429)

基本情報

CAS: 6968-76-9
標準SMILES: COc1cccc(N2CCNCC2)c1.Cl.Cl
InChIKey: UKUNKQNESKRETR-UHFFFAOYSA-N
分子式: C11H18Cl2N2O
平均分子量: 265.18 g/mol
単同位体質量: 264.07961856

名称と識別子

優先名称: 1-(3-Methoxyphenyl)piperazine dihydrochloride
IUPAC: 1-(3-methoxyphenyl)piperazine;dihydrochloride
現地名: 1-(3-メトキシフェニル)ピペラジン二塩酸塩
英語名: 1-(3-Methoxyphenyl)piperazine dihydrochloride
分子式: C11H17ClN2O
分子量: 228.72

名称と別名

1-(3-Methoxyphenyl)piperazine dihydrochloride6968-76-9N-(3-Methoxyphenyl)piperazine dihydrochlorideUNII-Q0T82QHG7NQ0T82QHG7NPiperazine, 1-(3-methoxyphenyl)-, dihydrochloride1-(3-Methoxyphenyl)piperazine HClEINECS 230-189-73-MEOPP 2HCLDTXSID20219975NSC 66266NSC-66266

名称をさらに表示

1-(3-メトキシフェニル)ピペラジン二塩酸塩1-(3-メトキシフェニル)ピペラジン・2塩酸塩1-(3-METHOXYPHENYL)PIPERAZINE HYDROCHLORIDEAosha ZhongqiLeterMovir-003-2HClMetoclopramide methylLetomovir impurity 27LABOTEST-BB LT004550011-(m-Methoxyphenyl)-piperLeterMovir Impurity 5 2HClLeterMovir Impurity 4 2HCl

RefChem:196941DTXCID701424661-(3-Methoxyphenyl)piperazine 2HCl1-(3-methoxyphenyl)piperazine;dihydrochlorideC11H18Cl2N2OMFCD000352854-(3-methoxyphenyl)piperazine dihydrochloride1-(3-Methoxyphenyl)piperazine diHCl

データベース識別子

CAS: 6968-76-9
PubChem CID: 81429
DTXSID: DTXSID20219975
UNII: Q0T82QHG7N
EC Number: 230-189-7

物性

構造計算による物性

極性表面積: 24.5 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 169

物理化学的性質

融点: 201 · 201-204 °C
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
色: 白から灰色またはピンクがかった色
水溶解度: 水に溶ける。
BRN: 5647713 · 5647713
InChI: InChI=1S/C11H16N2O.ClH/c1-14-11-4-2-3-10(9-11)13-7-5-12-6-8-13;/h2-4,9,12H,5-8H2,1H3;1H
InChIKey: QOQLPYRYJCBRNU-UHFFFAOYSA-N
SMILES: O(C1=CC=CC(N2CCNCC2)=C1)C.Cl
CAS データベース: 6968 · 6968-76-9(CAS DataBase Reference)

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 5 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 CategoriesSkin Irrit. 2 (100%)

安全データ

risk_code: 36/37/38
hazard_code: Xi
safety_code: 28A-26-36

化学と産業

応用分野

使用1-(3-Methoxyphenyl)piperazine dihydrochloride is used as an arylpiperazine compound which is an important intermediate in the preparation of various pharmaceuticals, used to treat depression and post-traumatic stress.