1-(α,α,α-トリフルオロ-m-トリル)ピペラジン

1-(3-(Trifluoromethyl)phenyl)piperazine

HCID 4296CAS 15532-75-9

基本情報

標準SMILES: FC(F)(F)c1cccc(N2CCNCC2)c1
InChIKey: KKIMDKMETPPURN-UHFFFAOYSA-N
分子式: C11H13F3N2
平均分子量: 230.23 g/mol
単同位体質量: 230.10308308

概要

1-(3-(trifluoromethyl)phenyl)piperazine is a N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. 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. It is a N-arylpiperazine and a member of (trifluoromethyl)benzenes.

名称と識別子

優先名称: 1-(3-(Trifluoromethyl)phenyl)piperazine
IUPAC: 1-[3-(trifluoromethyl)phenyl]piperazine
現地名: 1-(α,α,α-トリフルオロ-m-トリル)ピペラジン
英語名: N-(3-Trifluoromethylphenyl)piperazine
分子式: C11H13F3N2
分子量: 230.23

名称と別名

15532-75-91-[3-(Trifluoromethyl)phenyl]piperazineTFMPP1-(3-Trifluoromethylphenyl)piperazine1-(3-(Trifluoromethyl)phenyl)piperazine3-trifluoromethylphenylpiperazinetrifluoromethylphenylpiperazine1-(m-trifluoromethylphenyl)piperazine25R3ONU51CNSC-128882J209.034ACHEBI:83536

名称をさらに表示

1-[m-(トリフルオロメチル)フェニル]ピペラジン1-(3-トリフルオロメチルフェニル)ピペラジン1-[3-(トリフルオロメチル)フェニル]ピペラジン1-(m-トリフルオロメチルフェニル)ピペラジン4-[5-(トリフルオロメチル)フェニル]ピペラジン1-(α,α,α-トリフルオロ-m-トリル)ピペラジンTFTPAKOS BBS-00003586RARECHEM AH CK 0203LABOTEST-BB LT000444621-(3-Methoxyphenyl)piperaFlibanserin Impurity 2 Monomer1-(3-TRIFLUOROMETHYL)-PIPERAZINE3-(1-piperazino)benzotrifluoride1-(3-Trifloromethyphenyl)piperazinN-(3-TRIFLUOROMETHYLPHENYL)PIPERAZINE

RefChem:424136239-574-4N-(alpha,alpha,alpha-Trifluoro-3-tolyl)piperazinePiperazine, 1-[3-(trifluoromethyl)phenyl]-1-(3-Trifluoromethyl-phenyl)-piperazineN-(alpha,alpha,alpha-trifluoro-m-tolyl)piperazine1-[3-(trifluoromethyl)phenyl]-piperazineCHEMBL274866

データベース識別子

CAS: 15532-75-9
PubChem CID: 4296
DTXSID: DTXSID10165876
ChEMBL: CHEMBL274866
ChEBI: CHEBI:83536
UNII: 25R3ONU51C
EC Number: 239-574-4
Nikkaji: J209.034A

物性

構造計算による物性

XLogP: 2.3
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: 5
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 224

実験および物理化学的性質

DrugsDEA NFLIS-Drug Category -> Piperazines (Hallucinogen)

Collision Cross Section151.1 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

物理化学的性質

沸点: 100 · 100-102°C 0,1mm
比重(密度): 1.226 g/mL · 1.226 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.521(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: -20 °C · -20°C
酸解離定数(Pka): 8.88 · 8.88±0.10(Predicted)
外見: liquid
BRN: 614217 · 614217
主な用途: 法医学と毒物学
InChI: 1S/C11H13F3N2.ClH/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16;/h1-3,8,15H,4-7H2;1H/i4D2,7D2;
InChIKey: DGNLGWJZZZOYPT-DCZHHYCSSA-N
SMILES: Cl.[2H]C1([2H])CN(c2cccc(c2)C(F)(F)F)C([2H])([2H])CN1
CAS データベース: 15532 · 15532-75-9(CAS DataBase Reference)
NISTの化学物質情報: 1 · Piperazine, 1-[3-(trifluoromethyl)phenyl]-(15532-75-9)

化学的性質

化学的特性clear colourless to yellow slightly viscous liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 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 Corr. 1B (11.4%)

安全データ

wgk: 3
rtecs: TM2820000
ridadr: 2735
hs_code: 29335995
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive
safety_code: 26-36
hazard_class: 8
packing_group: II
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Metabolism/Metabolites1-(3-Trifluoromethylphenyl)piperazine has known human metabolites that include HO-TFMPP.

MeSH Pharmacological ClassificationEndogenous compounds and drugs that bind to and activate SEROTONIN RECEPTORS. Many serotonin receptor agonists are used as ANTIDEPRESSANTS; ANXIOLYTICS; and in the treatment of MIGRAINE DISORDERS.

上流・下流製品情報

上流原料

ジエチレングリコールモノメチルエーテルシリカゲルヘキサンベンジルトリエチルアンモニウムクロリド 2-(ジエチルアミノ)エチルクロリド塩酸塩ジエチルエーテル (無水)酢酸エチルビス(2-クロロエチル)アミン塩酸塩メタノール水酸化ナトリウム 3-アミノベンゾトリフルオリド炭酸ナトリウム

補足説明

定義ChEBI: A N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug.