1-(3-クロロプロピル)-4-メチルピペラジン

1-(3-Chloropropyl)-4-methylpiperazine

HCID 66906

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 104-16-5
標準SMILES: CN1CCN(CCCCl)CC1
InChIKey: AUERUDPETOKUPT-UHFFFAOYSA-N
分子式: C8H17ClN2
平均分子量: 176.69 g/mol
単同位体質量: 176.10802622

名称と識別子

優先名称: 1-(3-Chloropropyl)-4-methylpiperazine
IUPAC: 1-(3-chloropropyl)-4-methylpiperazine
現地名: 1-(3-クロロプロピル)-4-メチルピペラジン
英語名: 1-Methyl-4-(3-chloropropyl)piperazine
分子式: C8H17ClN2
分子量: 176.69

名称と別名

1-(3-Chloropropyl)-4-methylpiperazinePiperazine, 1-(3-chloropropyl)-4-methyl-N-Methylpiperazinopropyl chlorideBRN 0106074EINECS 203-181-6DTXSID901462045-23-01-00141 (Beilstein Handbook Reference)RefChem:224352DTXCID1068695203-181-6104-16-5MFCD00067335

名称をさらに表示

1-(3-クロロプロピル)-4-メチルピペラジン1-(3-chloropropyl)-4-methyl-piperazinN-(3-Chloropropyl)-N'-methylpiperazine1-(3-Chloroprop-1-yl)-4-methylpiperazine1-(3-chloro-propyl)-4-methyl-piperazine(Dihydrochlorideform)

1-methyl-4-(3-chloropropyl)piperazine3-(4-methylpiperazino)propyl chloride1-(3-Chloro-propyl)-4-methyl-piperazine1-Chloro-3-(4-methyl-1-piperazinyl)propane1-(3-chloropropyl)-4-methyl-piperazineHM8PR2X8WUSCHEMBL1672311-(3-Chloro-propyl)-4-methyl

データベース識別子

CAS: 104-16-5
PubChem CID: 66906
DTXSID: DTXSID90146204
UNII: HM8PR2X8WU
EC Number: 203-181-6
Nikkaji: J182.178D

物性

構造計算による物性

XLogP: 1
極性表面積: 6.5 Å²
水素結合供与体数: 0
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: 100

物理化学的性質

融点: 128 · 128-130 °C(Solv: acetone (67-64-1))
沸点: 243 · 243 ºC
比重(密度): 1.015 · 1.015
屈折率: 1.476 · 1.476
闪点: 101 · 101 ºC
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): 7 · 7+-.0.10(Predicted)
InChI: InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
InChIKey: AUERUDPETOKUPT-UHFFFAOYSA-N
SMILES: N1(CCCCl)CCN(C)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23577

Hazard Classes and CategoriesAcute Tox. 3 (50%)

安全データ

hs_code: 2933599590

化学と産業

応用分野

使用1-Methyl-4-(3-chloropropyl)piperazine can be used in the preparation of many pharmaceutically active compounds such as antiulcer agents, antitumor agents, antibiotics and anxiolytics.