4-(N-Propionylaniline)piperidine

HCID 259381CAS 1609-66-1

기본 정보

표준 SMILES: CCC(=O)N(c1ccccc1)C1CCNCC1
InChIKey: PMCBDBWCQQBSRJ-UHFFFAOYSA-N
분자식: C14H20N2O
평균 분자량: 232.32 g/mol
단동위원소 질량: 232.15756326

개요

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.

이름 및 식별자

우선 이름: 4-(N-Propionylaniline)piperidine
IUPAC: N-phenyl-N-piperidin-4-ylpropanamide
영어명: N-Phenyl-N-(4-piperidinyl)propanamide admixture with HCl salt
분자식: C14H20N2O
분자량: 232.32

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

CAS: 1609-66-1
PubChem CID: 259381
DTXSID: DTXSID2057657
ChEMBL: CHEMBL3560524
ChEBI: CHEBI:62685
UNII: 2MK6D8JV6J
EC Number: 216-543-3
Nikkaji: J196.400C

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 243

실험 및 물리화학적 성질

Drugs · 4건

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 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

녹는점: 92 ℃ · 92℃
끓는 점: 359.8 · 359.8±35.0 °C(Predicted)
밀도: 1.075 · 1.075±0.06 g/cm3(Predicted)
증기압: 0.001 · 0.001-0.002Pa at 20-25℃
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 20 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 10 mg/ml
산도 계수 (pKa): 9.81 · 9.81±0.10(Predicted)
물리적 상태: 가루
색상: 거의 흰색~연한 노란색
수용성: 물에 불용성.
BRN: 480031 · 480031
주요 응용: 제약
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
InChIKey: PMCBDBWCQQBSRJ-UHFFFAOYSA-N
SMILES: CCC(N(C1=CC=CC=C1)C2CCNCC2)=O.O
LogP: -1.5 · -1.5-1.3 at 20℃ and pH7.1-12.7
EPA: -4 · Propanamide, N-phenyl-N-4-piperidinyl- (1609-66-1)

화학적 성질

light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
HS 번호: 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
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesNorfentanyl is a known human metabolite of fentanyl.

Tissue LocationsKidney

Cellular LocationsCytoplasm

응용 분야 · 2건

개요Norfentanyl (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.

용도Norfentanyl is a major urinary metabolite of a narcotic analgesic fentanyl.

추가 설명

정의ChEBI: 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.