N-フェニル-N-(4-ピペリジニル)プロパンアミド
4-(N-Propionylaniline)piperidine
基本情報
- CAS
1609-66-1- 標準SMILES
CCC(=O)N(c1ccccc1)C1CCNCC1- InChIKey
PMCBDBWCQQBSRJ-UHFFFAOYSA-N- 分子式
- C14H20N2O
- 平均分子量
- 232.32 g/mol
- 単同位体質量
- 232.15756326
概要
Norfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.
名称と識別子
- 優先名称
- 4-(N-Propionylaniline)piperidine
- IUPAC
- N-phenyl-N-piperidin-4-ylpropanamide
- 現地名
- N-フェニル-N-(4-ピペリジニル)プロパンアミド
- 英語名
- N-Phenyl-N-(4-piperidinyl)propanamide admixture with HCl salt
- 分子式
- C14H20N2O
- 分子量
- 232.32
名称と別名
Norfentanyl1609-66-1N-phenyl-N-(piperidin-4-yl)propionamidePropanamide, N-phenyl-N-4-piperidinyl-N-PHENYL-N-(PIPERIDIN-4-YL)PROPANAMIDEN-phenyl-N-4-piperidinylpropionamideDTXSID20576572MK6D8JV6JCHEBI:62685NSC-89293DTXCID30314464-(N-PROPIONYLANILINE)PIPERIDINE
名称をさらに表示
N-フェニル-N-(4-ピペリジニル)プロパンアミドノルフェンタニルN-フェニル-N-(4-ピペリジニル)プロパンアミド(塩酸塩混合物)N‐フェニル‐N‐(4‐ピペリジニル)プロパンアミド(塩酸塩混合物)デスプロプリオニルフェンタニルN-フェニル-N-(ピペリジン-4-イル)プロパンアミドN-PHENYL-N-(4-PIPERIDINYL)PROPANAMIDENSC 89293AKOS BBS-00006338Norfentanyl (CRM)NORFENTANYL OXALATEFentanyl Impurity 7Fentanyl EP Impurity BNorfentanyl monohydrateN-4-Piperidylpropionanilide
RefChem:854726216-543-34-(N-propionylanilino)piperidineN-PHENYL-N-(4-PIPERIDINYL)PROPIONAMIDEMFCD00145005CHEMBL3560524N-phenyl-N-4-piperidinylpropanamideN-phenyl-N-(4-piperidyl)propanamide
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 32.3 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
- 3
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 243
実験および物理化学的性質
Drugs
DEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related
DEA Schedule II Controlled Substance -> Immediate precursors
Pharmaceuticals -> Analgesics (Anesthetics)
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
Collision Cross Section156.4 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
物理化学的性質
- 融点
- 92 ℃ · 92℃
- 沸点
- 359.8 · 359.8±35.0 °C(Predicted)
- 比重(密度)
- 1.075 · 1.075±0.06 g/cm3(Predicted)
- 蒸気圧
- 0.001 · 0.001-0.002Pa at 20-25℃
- 溶解性
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 20 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 10 mg/ml
- 酸解離定数(Pka)
- 9.81 · 9.81±0.10(Predicted)
- 外見
- 粉
- 色
- ほぼ白色～淡黄色
- 水溶解度
- 水に不溶。
- BRN
- 480031 · 480031
- 主な用途
- 医薬品
- InChI
- 1S/C14H20N2O.H2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13;/h3-7,13,15H,2,8-11H2,1H3;1H2
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
DEA schedule II controlled substance
Status: Active Update: 08-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20255
Hazard Classes and CategoriesAcute Tox. 4 (89.6%)
安全データ
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 34-22-36/38
- hazard_code
- C,Xn
- safety_code
- 45-36/37/39-26
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Metabolism/MetabolitesNorfentanyl is a known human metabolite of fentanyl.
Tissue LocationsKidney
Cellular LocationsCytoplasm
応用分野
説明Norfentanyl (Item No. ISO60195) is a certified reference material that is classified as an opioid. It is a thermal degradant and major urinary metabolite of the opioid analgesic, fentanyl (Item Nos. ISO60197 | 14719). This product is intended for forensic and research applications.
使用Norfentanyl is a major urinary metabolite of a narcotic analgesic fentanyl.
補足説明
定義ChEBI: A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl.
関連反応
19 件
化合物ノート
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