1-(4-Fluorobenzyl)piperazine

HCID 796563CAS 70931-28-1

기본 정보

표준 SMILES: Fc1ccc(CN2CCNCC2)cc1
InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N
분자식: C11H15FN2
평균 분자량: 194.25 g/mol
단동위원소 질량: 194.1219267

이름 및 식별자

우선 이름: 1-(4-Fluorobenzyl)piperazine
IUPAC: 1-[(4-fluorophenyl)methyl]piperazine
영어명: 1-(4-FLUOROBENZYL)PIPERAZINE
분자식: C11H15FN2
분자량: 194.25

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 161

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> Piperazines (Stimulant)

물리화학적 성질

녹는점: 64 °C · 64 °C
끓는 점: 112 · 112-114°C 2mm
밀도: 1.103 · 1.103
굴절률: 1.5255 · 1.5255-1.5275
인화점: 122 ℃ · 122℃
저장 조건: 2 · 2-8°C, protect from light
산도 계수 (pKa): 9.13 · 9.13±0.10(Predicted)
물리적 상태: 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

화학적 성질

clear yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (84%)

안전 데이터

wgk: 2
ridadr: 3263
HS 번호: 29335990
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 26-36-36/37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Precursor 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