N-phenyl-1-(2-phenylethyl)-4-piperidinamine

HCID 88890CAS 21409-26-7

기본 정보

표준 SMILES: c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N
분자식: C19H24N2
평균 분자량: 280.4 g/mol
단동위원소 질량: 280.19394877

이름 및 식별자

우선 이름: N-phenyl-1-(2-phenylethyl)-4-piperidinamine
IUPAC: N-phenyl-1-(2-phenylethyl)piperidin-4-amine
영어명: 4-Aminophenyl-1-phenethylpiperidine
분자식: C19H24N2
분자량: 280.41

이름 및 동의어

21409-26-7DespropionylfentanylANPP4-Piperidinamine, N-phenyl-1-(2-phenylethyl)-4-Anilino-1-phenethylpiperidineQ88EHD0U8GN-Phenyl-1-(2-phenylethyl)-4-piperidinamine4-Anilino-N-phenethyl-4-piperidineRefChem:132305642-161-51-phenethyl-N-phenylpiperidin-4-amineDepropionylfentanyl

이름 더 보기

Fentanyl Related Compound ETBC-54874-ANPP (CRM)4-ANPP solutionFentanyl Impurity DFentanyl Citrate Impurity DFentanyl Citrate EP Impurity DFentanyl Related CoMpound E CII

N-phenyl-1-(2-phenylethyl)piperidin-4-amine4-ANPPDespropionyl fentanylN-PHENYL-1-(2-PHENETHYL)PIPERIDIN-4-AMINE4-anilino-N-phenethyl-piperidineN-[1-(2-Phenylethyl)-4-piperidinyl]anilineN-(1-(2-PHENYLETHYL)-4-PIPERIDINYL)ANILINE4-Aminophenyl-1-phenethylpiperidine (100 ug/mL in Methanol)

데이터베이스 식별자

CAS: 21409-26-7
PubChem CID: 88890
DTXSID: DTXSID40175680
UNII: Q88EHD0U8G
EC Number: 642-161-5
Nikkaji: J125.907E

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 15.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 271

실험 및 물리화학적 성질

Kovats Retention Index2529.8

물리화학적 성질

녹는점: 94 · 94-96°C
끓는 점: 172 · 172-176 °C(Press: 0.15 Torr)
밀도: 1.075 · 1.075±0.06 g/cm3(Predicted)
인화점: 9 °C · 9°C
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
용해도: Acetonitrile: SolubleDMSO: SolubleMethanol: Soluble
산도 계수 (pKa): 9.03 · 9.03±0.10(Predicted)
물리적 상태: 회백색 고체.
주요 응용: 제약
InChI: 1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
InChIKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N
SMILES: N2(CCC(CC2)Nc3ccccc3)CCc1ccccc1

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H300+H310+H330 (25%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H300 (25%): Fatal if swallowed [Danger Acute toxicity, oral]；H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H310 (25%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H330 (25%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationDEA schedule II controlled substance

Hazard Classes and CategoriesAcute Tox. 1 (25%)；Acute Tox. 4 (75%)；Acute Tox. 1 (25%)；Acute Tox. 4 (50%)；Acute Tox. 1 (25%)；Acute Tox. 4 (50%)

규제 정보

Regulatory InformationDEA schedule II controlled substance

안전 데이터

wgk: 2
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
HS 번호: 29333990
risk_code: 22-36/37/38
safety_code: 22-37/39-46
Hazard Classifications: Acute Tox. 1 DermalAcute Tox. 1 InhalationAcute Tox. 1 Oral
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
DEA Controlled Substances: CSCN: 8333CSA SCH: Schedule IINARC: No

화학 및 산업

응용 분야 · 2건

개요4-ANPP (Item No. 18810) is an analytical reference material categorized as an opioid metabolite and a precursor in the synthesis of fentanyl (Item Nos. ISO60197 | 22659 | 14719) and other opioids. 4-ANPP is a metabolite of acetyl fentanyl (Item Nos. ISO60128 | ISO00128), butyryl fentanyl (Item Nos. 19734 | 14728), furanyl fentanyl (Item Nos. 19633 | 18705), acrylfentanyl (Item Nos. 23060 | 19312), and fentanyl. It has also been found as an impurity in illicit fentanyl preparations. 4-ANPP is regulated as a Schedule II compound in the United States. This product is intended for research and forensic applications.

용도A 3H-Fentanyl (F274990) metabolite