1-(4-フルオロベンジル)ピペラジン

1-(4-Fluorobenzyl)piperazine

HCID 796563CAS 70931-28-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Fc1ccc(CN2CCNCC2)cc1
InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N
分子式: C11H15FN2
平均分子量: 194.25 g/mol
単同位体質量: 194.1219267

名称と識別子

優先名称: 1-(4-Fluorobenzyl)piperazine
IUPAC: 1-[(4-fluorophenyl)methyl]piperazine
現地名: 1-(4-フルオロベンジル)ピペラジン
英語名: 1-(4-FLUOROBENZYL)PIPERAZINE
分子式: C11H15FN2
分子量: 194.25

名称と別名

1-(4-Fluorobenzyl)piperazine70931-28-1S99A94YLM2DTXSID90355314RefChem:74478DTXCID20306374627-365-41-[(4-fluorophenyl)methyl]piperazinePiperazine,1-[(4-fluorophenyl)methyl]-Para-fluoro bzpp-Fluoro bzp4-Fluoro bzp

名称をさらに表示

1-(4-フルオロベンジル)ピペラジンAKOS B004011AKOS BBS-00003644BUTTPARK 36\08-54ART-CHEM-BB B004011TIMTEC-BB SBB0036041-(4-Fluorobenzyl)piperazine97%1-(4-Fluorobenzyl)piperazine 97%1-(4-Fluorobenzyl)piperazine,98%1-(4-Fluorobenzyl)piperazine, 98% 1GR

1-(p-fluorobenzyl)piperazine1-(4-fluorobenzyl)-piperazineMFCD010752341-((4-Fluorophenyl)methyl)piperazine1-(Para-fluorobenzyl)piperazine1-(4-Fluoro-benzyl)-piperazine4-fluorobenzylpiperazineUNII-S99A94YLM2

データベース識別子

CAS: 70931-28-1
PubChem CID: 796563
DTXSID: DTXSID90355314
ChEMBL: CHEMBL4216642
UNII: S99A94YLM2
EC Number: 627-365-4

物性

構造計算による物性

XLogP: 1.2
極性表面積: 15.3 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: 2
重原子数: 14
形式電荷: 0
複雑度: 161

実験および物理化学的性質

DrugsDEA NFLIS-Drug Category -> Piperazines (Stimulant)

物理化学的性質

融点: 64 °C · 64 °C
沸点: 112 · 112-114°C 2mm
比重(密度): 1.103 · 1.103
屈折率: 1.5255 · 1.5255-1.5275
闪点: 122 ℃ · 122℃
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 9.13 · 9.13±0.10(Predicted)
外見: solid
InChI: 1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N
SMILES: Fc1ccc(CN2CCNCC2)cc1
CAS データベース: 70931 · 70931-28-1(CAS DataBase Reference)

化学的性質

化学的特性clear yellow liquid after melting

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 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

Hazard Classes and CategoriesAcute Tox. 4 (84%)

安全データ

wgk: 2
ridadr: 3263
hs_code: 29335990
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Precursor involved in the synthesis of a variety of biologically active molecules including:• ;Chemokine antagonists1• ;Pyrido[1,2-a]benzimidazoles with cytotoxic and antiplasmodial activity2• ;Pyrimidine derivatives as cholinesterase and Aβ-aggregation inhibitors3• ;Chlorokojic acid derivatives with antibacterial and antiviral activities4• ;EGFR and Aurora A kinase inhibitors5• ;Neurokinin-2 receptor antagonists6