基本情報
- 標準SMILES
Clc1cccc(N2CCNCC2)c1- InChIKey
VHFVKMTVMIZMIK-UHFFFAOYSA-N- 分子式
- C10H13ClN2
- 平均分子量
- 196.67 g/mol
- 単同位体質量
- 196.0767261
概要
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.
名称と識別子
- 優先名称
- 1-(3-Chlorophenyl)piperazine
- IUPAC
- 1-(3-chlorophenyl)piperazine
- 現地名
- 1-(3-クロロフェニル)ピペラジン
- 英語名
- 1-(3-Chlorphenyl)piperazine
- 分子式
- C10H13ClN2
- 分子量
- 196.68
名称と別名
1-(3-Chlorophenyl)piperazine6640-24-0m-Chlorophenylpiperazinem-CPP1-(m-Chlorophenyl)piperazine3-chlorophenylpiperazineDTXSID9045138REY0CNO998NSC-49307J227.960FDTXCID7025138CHEBI:10588
名称をさらに表示
1-(m-クロロフェニル)ピペラジン1-(3-クロロフェニル)ピペラジンm-クロロフェニルピペラジン4-(3-クロロフェニル)ピペラジン3-(ピペラジン-1-イル)-1-クロロベンゼン3-クロロフェニルピペラジン1-(3-クロロフェニル)ピペラジン 塩化物MCPPCHLOROPHENYLPIPERAZINENSC 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)
データベース識別子
- CAS
6640-24-0- PubChem CID
- 1355
- DTXSID
DTXSID9045138- ChEMBL
CHEMBL478- ChEBI
CHEBI:10588- UNII
- REY0CNO998
- EC Number
- 229-654-7
- Nikkaji
- J227.960F
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 15.3 Ų
- 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
- 157
実験および物理化学的性質
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)]
物理化学的性質
- 融点
- 210 · 210-214°C
- 沸点
- 105 °C · 105 °C
- 比重(密度)
- 1.193 · 1.193
- 屈折率
- 1 · 1,598-1,600
- 貯蔵温度
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 溶解性
- クロロホルム（微量）、メタノール（微量）
- 外見
- 油
- 酸解離定数(Pka)
- 8.85 · 8.85±0.10(Predicted)
- 色
- 無色～橙色
- LogP
- 2.468 · 2.468
- CAS データベース
- 6640 · 6640-24-0(CAS DataBase Reference)
化学的性質
化学的特性clear colorless to light yellow oily liquid
安全と法規制
GHS分類
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.
危険有害性情報
Regulatory InformationStatus: Active Update: 05-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11716
Hazard Classes and CategoriesAcute Tox. 4 (71.2%)
安全データ
- hs_code
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- hazard_class
- IRRITANT
化学と産業
薬理情報
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
用途と製造
Use ClassificationPharmaceuticals
上流・下流製品情報
上流原料
補足説明
定義ChEBI: A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone.
関連反応
179 件
関連ノート
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