CAS 21409-26-7 N-phenyl-1-(2-phenylethyl)-4-piperidinamine (HCID 88890)

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Basic information

CAS: 21409-26-7
Standard SMILES: c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N
Molecular formula: C19H24N2
Average molar mass: 280.4 g/mol
Monoisotopic mass: 280.19394877

Names & identifiers

Preferred name: N-phenyl-1-(2-phenylethyl)-4-piperidinamine
IUPAC: N-phenyl-1-(2-phenylethyl)piperidin-4-amine
English name: 4-Aminophenyl-1-phenethylpiperidine
Molecular formula: C19H24N2
Molecular weight: 280.41

Names & synonyms

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

Show more names

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)

Database identifiers

CAS: 21409-26-7
PubChem CID: 88890

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 271

Experimental & physicochemical properties

Kovats Retention Index2529.8

Physicochemical properties

Melting point: 94 · 94-96°C
Boiling point: 172 · 172-176 °C(Press: 0.15 Torr)
Density: 1.075 · 1.075±0.06 g/cm3(Predicted)
Flash point: 9 °C · 9°C
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
solubility: Acetonitrile: SolubleDMSO: SolubleMethanol: Soluble
pka: 9.03 · 9.03±0.10(Predicted)
form: Off-white solid.
Major Application: pharmaceutical
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

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Regulatory information

Regulatory InformationDEA schedule II controlled substance

Safety data

wgk: 2

Chemistry & industry

Applications · 3 items

Description4-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.

Description4-ANPP (CRM) (Item No. 22700) is a certified reference material that is categorized as a piperidinamine. It is an intermediate in the synthesis of fentanyl (Item Nos. 22659 | 14719 | ISO60197) from N-phenethyl-4-piperidone (NPP; ). As such, 4-ANPP has been used as a precursor for the manufacture of fentanyl and related opioids. 4-ANPP is also an impurity found in fentanyl preparations. It is a known metabolite of acetyl fentanyl (Item Nos. ISO00128 | ISO60128), butyryl fentanyl (Item Nos. 14728 | 19734), furanyl fentanyl (Item Nos. 18705 | 19633), acrylfentanyl , and fentanyl. 4-ANPP is regulated as a Schedule II compound in the United States. This product is intended for research and forensic applications.

UsesA 3H-Fentanyl (F274990) metabolite