1-ベンジルピペラジン

1-Benzylpiperazine

HCID 75994CAS 2759-28-6

基本情報

標準SMILES: c1ccc(CN2CCNCC2)cc1
InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
分子式: C11H16N2
平均分子量: 176.26 g/mol
単同位体質量: 176.13134851

概要

1-benzylpiperazine is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a psychotropic drug, a xenobiotic, a serotonergic agonist and an environmental contaminant.

名称と識別子

優先名称: 1-Benzylpiperazine
IUPAC: 1-benzylpiperazine
現地名: 1-ベンジルピペラジン
英語名: 1-Benzylpiperazine
分子式: C11H16N2
分子量: 176.26

名称と別名

1-BenzylpiperazineBenzylpiperazine2759-28-6N-benzylpiperazine4-BenzylpiperazinePiperazine, 1-(phenylmethyl)-3UG152ZU0ENSC-40889J149.807JDTXSID0022197CHEBI:83537BZP cpd

名称をさらに表示

1-ベンジルピペラジン4-ベンジルピペラジン1‐ベンジルピペラジン2-ピペリジノピリミジン2-(1-ピペリジニル)ピリミジン2-(ピペリジン-1-イル)ピリミジンN-BenzylN-(PHENYLMETHYL)PIPERAZINEN-BenylpiperazineTIMTEC-BB SBB007534N-benzyl piperizine1-BENZYL-4-PIPERAZINE

RefChem:907515Egyt-2760DTXCID902197220-423-61-(phenylmethyl)piperazine860027-50-5Piperazine, 1-benzyl-1-Benzyl-piperazine

データベース識別子

CAS: 2759-28-6
PubChem CID: 75994
DTXSID: DTXSID0022197
ChEMBL: CHEMBL113600
ChEBI: CHEBI:83537
UNII: 3UG152ZU0E
EC Number: 220-423-6
Nikkaji: J149.807J

物性

構造計算による物性

XLogP: 1.3
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: 2
重原子数: 13
形式電荷: 0
複雑度: 135

実験および物理化学的性質

Drugs · 3 件

DEA NFLIS-Drug Category -> Piperazines (Stimulant)

DEA Schedule I Controlled Substance -> Stimulants

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

Human DrugsPharmaceuticals

Collision Cross Section138.8 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated]

物理化学的性質

融点: 17 · 17-20 °C
沸点: 143 · 143-146/12mm
比重(密度): 1.014 g/mL · 1.014 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.547(lit.)
闪点: 230 °F · >230 °F
酸解離定数(Pka): 9.25 · 9.25±0.10(Predicted)
InChI: 1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
SMILES: C1CN(CCN1)Cc2ccccc2
CAS データベース: 2759 · 2759-28-6(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Benzylpiperazine(2759-28-6)
EPAの化学物質情報: 1 · Piperazine, 1-(phenylmethyl)- (2759-28-6)

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 · 4 件

Danger

H314 (100%): 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 49 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

DEA schedule I controlled substance

Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18709

Piperazine, 1-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

F: 9
wgk: 3
tsca: TSCA listed
ridadr: UN 3267 8/PG 2
hs_code: 29335995
risk_code: 34
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

Use ClassificationPharmaceuticals

General Manufacturing InformationPiperazine, 1-(phenylmethyl)-: ACTIVE

上流・下流製品情報

上流原料

ピペラジン

下流製品

4-ベンジルピペラジン-1-カルボン酸TERT-ブチルメクロジン 2-[4-(tert-Butyl)phenoxy]-5-nitrobenzaldehyde 3-(4-Benzyl-piperazin-1-yl)-propionic acid 2-(4-ベンジルピペラジノ)ベンゼンカルブアルデヒド 1-(1-メチル-4-ピペリジル)ピペラジン N-Methyl-2-piperazin-1-ylacetamide 1-(2-アミノエチル)-4-ベンジルピペラジンブクリジン

補足説明

定義ChEBI: A tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug.