기본 정보
- 표준 SMILES
Clc1cccc(N2CCNCC2)c1- InChIKey
VHFVKMTVMIZMIK-UHFFFAOYSA-N- 분자식
- C10H13ClN2
- 평균 분자량
- 196.67 g/mol
- 단동위원소 질량
- 196.0767261
개요
1-(3-chlorophenyl)piperazine is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a xenobiotic, a serotonergic agonist, a drug metabolite and an environmental contaminant. It is a N-arylpiperazine and a member of monochlorobenzenes.
이름 및 식별자
- 우선 이름
- 1-(3-Chlorophenyl)piperazine
- IUPAC
- 1-(3-chlorophenyl)piperazine
- 현지명
- 3-클로로페닐피페라진
- 영어명
- 1-(3-Chlorphenyl)piperazine
- 분자식
- C10H13ClN2
- 분자량
- 196.68
이름 및 동의어
1-(3-Chlorophenyl)piperazine6640-24-0m-Chlorophenylpiperazinem-CPP1-(m-Chlorophenyl)piperazine3-chlorophenylpiperazineDTXSID9045138REY0CNO998NSC-49307J227.960FDTXCID7025138CHEBI:10588
이름 더 보기
3-클로로페닐피페라진MCPPCHLOROPHENYLPIPERAZINENSC 49307AKOS BBS-00003580TIMTEC-BB SBB003579RARECHEM AH CK 00711,3ChlorofenylPiperazine
1-3-CPPRefChem:74314dihydrochloro phenyl piperazine229-654-73-Chlorophenyl piperazine1-(3-Chlorophenyl) piperazineCHEMBL478m-chlorophenylpiperazine (m-CPP)
데이터베이스 식별자
- CAS
6640-24-0- PubChem CID
- 1355
- DTXSID
DTXSID9045138- ChEMBL
CHEMBL478- ChEBI
CHEBI:10588- UNII
- REY0CNO998
- EC Number
- 229-654-7
- Nikkaji
- J227.960F
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 15.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 157
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Metabolite of Trazodone
LogP2.11
Human DrugsPharmaceuticals
Collision Cross Section
141.91 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
144.3 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
물리화학적 성질
- 녹는점
- 210 · 210-214°C
- 끓는 점
- 105 °C · 105 °C
- 밀도
- 1.193 · 1.193
- 굴절률
- 1 · 1,598-1,600
- 저장 조건
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- 8.85 · 8.85±0.10(Predicted)
- 색상
- 무색에서 주황색
- LogP
- 2.468 · 2.468
화학적 성질
clear colorless to light yellow oily liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.7% (1 of 59) of reports.
Warning
H302 (71.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 05-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11716
Hazard Classes and CategoriesAcute Tox. 4 (71.2%)
안전 데이터
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- 위험 등급
- IRRITANT
화학 및 산업
약리 정보
Metabolism/Metabolites1-(3-Chlorophenyl)piperazine has known human metabolites that include 2-chloro-4-(piperazin-1-yl)phenol.
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.
Tissue LocationsKidney
Cellular LocationsCytoplasm
용도 및 제조
Use ClassificationPharmaceuticals
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone.
관련 반응
179건
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