벤질피페라진

1-Benzylpiperazine

HCID 75994CAS 2759-28-6

기본 정보

표준 SMILES: c1ccc(CN2CCNCC2)cc1
InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
분자식: C11H16N2
평균 분자량: 176.26 g/mol
단동위원소 질량: 176.13134851

개요

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.

이름 및 식별자

우선 이름: 1-Benzylpiperazine
IUPAC: 1-benzylpiperazine
현지명: 벤질피페라진
영어명: 1-Benzylpiperazine
분자식: C11H16N2
분자량: 176.26

이름 및 동의어

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

이름 더 보기

벤질피페라진N-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 135

실험 및 물리화학적 성질

Drugs · 3건

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]

물리화학적 성질

녹는점: 17 · 17-20 °C
끓는 점: 143 · 143-146/12mm
밀도: 1.014 g/mL · 1.014 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.547(lit.)
인화점: 230 °F · >230 °F
산도 계수 (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
NIST: 1 · 1-Benzylpiperazine(2759-28-6)
EPA: 1 · Piperazine, 1-(phenylmethyl)- (2759-28-6)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3267 8/PG 2
HS 번호: 29335995
risk_code: 34
hazard_code: C,Xi
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
F 고인화성물질: 9
위험 참고 사항: Irritant
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

Use ClassificationPharmaceuticals

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

상·하류 제품 정보

상류 원료

피페라진

하류 제품

1-Boc-(4-벤질)피페라진 Meclozine 2-[4-(tert-부틸)페녹시]-5-니트로벤잘데하이드 3-(4-벤질-피페라진-1-일)-프로피온산 2-(4-Benzylpiperazino)benzaldehyde 1-(1-메틸-4-피페리디닐)피페라진 N-Methyl-2-piperazin-1-ylacetamide 1-(2-아미노에틸)-4-벤질피페라진 부클리진

추가 설명

정의ChEBI: 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.