N-フェニル-1-(2-フェニルエチル)-4-ピペリジンアミン

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

HCID 88890CAS 21409-26-7

部分構造検索類似構造を探す

基本情報

標準SMILES: c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N
分子式: C19H24N2
平均分子量: 280.4 g/mol
単同位体質量: 280.19394877

名称と識別子

優先名称: N-phenyl-1-(2-phenylethyl)-4-piperidinamine
IUPAC: N-phenyl-1-(2-phenylethyl)piperidin-4-amine
現地名: N-フェニル-1-(2-フェニルエチル)-4-ピペリジンアミン
英語名: 4-Aminophenyl-1-phenethylpiperidine
分子式: C19H24N2
分子量: 280.41

名称と別名

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

名称をさらに表示

N-[1-(2-フェニルエチル)-4-ピペリジニル]ベンゼンアミンN-フェニル-1-(2-フェニルエチル)-4-ピペリジンアミン4-アニリノ-1-フェネチルピペリジンN-フェニル-1-(2-フェニルエチル)ピペリジン-4-アミンN-(1-フェネチル-4-ピペリジニル)アニリン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)

データベース識別子

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

物性

構造計算による物性

XLogP: 4.5
極性表面積: 15.3 Å²
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: 5
重原子数: 21
形式電荷: 0
複雑度: 271

実験および物理化学的性質

Kovats Retention Index2529.8

物理化学的性質

融点: 94 · 94-96°C
沸点: 172 · 172-176 °C(Press: 0.15 Torr)
比重(密度): 1.075 · 1.075±0.06 g/cm3(Predicted)
闪点: 9 °C · 9°C
貯蔵温度: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
溶解性: Acetonitrile: SolubleDMSO: SolubleMethanol: Soluble
酸解離定数(Pka): 9.03 · 9.03±0.10(Predicted)
外見: オフホワイトの固体。
主な用途: 医薬品
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

化学的性質

化学的特性Pale Yellow Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

法規制情報

Regulatory InformationDEA schedule II controlled substance

安全データ

wgk: 2
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
hs_code: 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
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
DEA Controlled Substances: CSCN: 8333CSA SCH: Schedule IINARC: No

化学と産業

応用分野 · 2 件

説明4-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.

使用A 3H-Fentanyl (F274990) metabolite