1-(4-ブロモフェニル)ピペラジン臭化物

1-(4-Bromophenyl)piperazine

HCID 2735629

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 66698-28-0
標準SMILES: Brc1ccc(N2CCNCC2)cc1
InChIKey: PJHPFAFEJNBIDC-UHFFFAOYSA-N
分子式: C10H13BrN2
平均分子量: 241.13 g/mol
単同位体質量: 240.02621052

名称と識別子

優先名称: 1-(4-Bromophenyl)piperazine
IUPAC: 1-(4-bromophenyl)piperazine
現地名: 1-(4-ブロモフェニル)ピペラジン臭化物
英語名: 1-(4-Bromophenyl)piperazine
分子式: C10H13BrN2
分子量: 241.13

名称と別名

1-(4-bromophenyl)piperazine66698-28-0Piperazine, 1-(4-bromophenyl)-4-BppRX2Y9C2G6XN-(4-Bromophenyl)piperazine1-(Para-bromophenyl)piperazineDTXSID50370841RefChem:74431DTXCID70321875663-248-4MFCD00130198

名称をさらに表示

1-(4-ブロモフェニル)ピペラジン臭化物1-(4-ブロモフェニル)ピペラジンKML-30CML-0271-(4-Bromophenyl)1-(4-Bromophenyl)piperazine - [B93256]1-(4-BROMO-PHENYL)-PIPERAZINE DIHYDROCHLORIDE

PBPP1-(4-bromophenyl)-piperazine4-bromophenylpiperazineUNII-RX2Y9C2G6X4-(4-bromophenyl)piperazineOprea1_814607SCHEMBL15942SCHEMBL3183333

データベース識別子

CAS: 66698-28-0
PubChem CID: 2735629
DTXSID: DTXSID50370841
UNII: RX2Y9C2G6X
EC Number: 663-248-4
Nikkaji: J1.509.774D

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: 1
重原子数: 13
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 91 · 91-95 °C
沸点: 353.3 · 353.3±27.0 °C(Predicted)
比重(密度): 1.386 · 1.386±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 8.88 · 8.88±0.10(Predicted)
InChI: InChI=1S/C10H13BrN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
InChIKey: PJHPFAFEJNBIDC-UHFFFAOYSA-N
SMILES: N1(C2=CC=C(Br)C=C2)CCNCC1
CAS データベース: 66698 · 66698-28-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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 (100%)

安全データ

wgk: 1
risk_code: 20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

説明1-(4-Bromophenyl)piperazine (street names: 4-bromo-piperein, 4-BP, brein) is structurally related to 1-(4-fluorophenyl)piperazine and to 1-(4-chlorophenyl)piperazine. The only difference is the halogen substituent type attached to the phenyl ring's para-position. In the case of NPSs from the methcathinone group, which are also neurotransmitter releasers, structure–activity studies demonstrated that the replacement of a fluorine or chlorine atom with a bromine atom resulted in a compound with more potency for the release of both dopamine and serotonin. The lowest dopamine selectivity, an additional consequence of these halogen replacements, results in lower abuse potential in favor of empathogenic properties[1].