1-(3-フェニルプロピル)ピペラジン

1-(3-Phenylpropyl)piperazine

HCID 796534CAS 55455-92-0

部分構造検索類似構造を探す

基本情報

標準SMILES: c1ccc(CCCN2CCNCC2)cc1
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
分子式: C13H20N2
平均分子量: 204.31 g/mol
単同位体質量: 204.16264864

名称と識別子

優先名称: 1-(3-Phenylpropyl)piperazine
IUPAC: 1-(3-phenylpropyl)piperazine
現地名: 1-(3-フェニルプロピル)ピペラジン
英語名: 1-(3-PHENYLPROPYL)PIPERAZINE
分子式: C13H20N2
分子量: 204.31

名称と別名

1-(3-phenylpropyl)piperazine55455-92-0DTXSID60970795RefChem:424113DTXCID001398321639-327-41-(3-Phenyl-propyl)-piperazine435345-43-01-(3-phenylpropyl)-piperazineMFCD01075188(3-phenylpropyl)piperazinePiperazine,1-(3-phenylpropyl)-, hydrochloride (1:1)

名称をさらに表示

1-(3-フェニルプロピル)ピペラジンTIMTEC-BB SBB003508RARECHEM AH CK 0164PhenylpropylpiperazinePiperazine, 1-(3-phenylpropyl)-1-(3-Phenylpropyl)piperazine 98%1-(3-PHENYLPROPYL)PIPERAZINE ISO 9001：2015 REACH

CHEMBL1437501-(3-Phenypropyl)piperazineBAS 04443811(3-phenylpropyl) piperazine1-(3phenylpropyl)piperazineTimTec1_007001Oprea1_121298Oprea1_779881

データベース識別子

CAS: 55455-92-0
PubChem CID: 796534
DTXSID: DTXSID60970795
ChEMBL: CHEMBL143750
EC Number: 639-327-4

物性

構造計算による物性

XLogP: 1.9
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: 2
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 158

物理化学的性質

沸点: 134 °C · 134 °C
比重(密度): 0.98 · 0.980±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.24 · 9.24±0.10(Predicted)
外見: solid
InChI: 1S/C13H20N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
SMILES: C(CN1CCNCC1)Cc2ccccc2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 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

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

安全データ

wgk: WGK 3
risk_code: 36/37/38-25
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects