N-Phenethyl-4-piperidinone

HCID 96437

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Substructure search Find similar structures

Basic information

CAS: 39742-60-4
Standard SMILES: O=C1CCN(CCc2ccccc2)CC1
InChIKey: YDJXNYNKKXZBMP-UHFFFAOYSA-N
Molecular formula: C13H17NO
Average molar mass: 203.28 g/mol
Monoisotopic mass: 203.13101416

Names & identifiers

Preferred name: N-Phenethyl-4-piperidinone
IUPAC: 1-(2-phenylethyl)piperidin-4-one
English name: 1-Phenethyl-4-piperidone
Molecular formula: C13H17NO
Molecular weight: 203.28

Names & synonyms

1-Phenethyl-4-piperidone39742-60-41-(2-phenylethyl)piperidin-4-oneN-phenethyl-4-piperidinone4-Piperidinone, 1-(2-phenylethyl)-n-phenethyl-4-piperidone4-Piperidone, 1-phenethyl-1-(2-Phenylethyl)-4-Piperidinone1-(beta-Phenethyl)piperidoneNSC 74494EINECS 254-613-5CIS0S4O95K

Show more names

NPP1-(BETA-PHENETHYL)-4-PIPERIDONE1-(2-PHENETHYL)-4-PIPERIDONEnandrolone propanoateLABOTEST-BB LT001599811-phenethyl-4-piperidonN-Phenylethyl-4-piperidone

BRN 0130302NSC-74494J83.625GDTXSID301928265-21-06-00425 (Beilstein Handbook Reference)RefChem:830911DTXCID70115317N-phenethyl-4-piperidone (NPP)

Database identifiers

CAS: 39742-60-4
PubChem CID: 96437
DTXSID: DTXSID30192826
UNII: CIS0S4O95K
EC Number: 254-613-5
Nikkaji: J83.625G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 199

Physicochemical properties

Melting point: 57 · 57-60 °C(lit.)
Boiling point: 341.6 °C · 341.6°C (rough estimate)
Density: 1.0156 · 1.0156 (rough estimate)
refractive index: 1.54 · 1.5400 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: ethanol: soluble, clear to hazy, light yellow to yellow (50 mg/mL)
pka: 8.02 · 8.02±0.20(Predicted)
form: A crystalline solid
BRN: 130302 · 130302
InChI: 1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKey: YDJXNYNKKXZBMP-UHFFFAOYSA-N
SMILES: O=C1CCN(CC1)CCc2ccccc2
CAS DataBase Reference: 39742 · 39742-60-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 0 S4O95K · CIS0S4O95K
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312a-P330-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,C,F
Risk Statements: 22 · 22-34-11
Safety Statements: 22 · 22-24/25-45-26-36/37/39-16
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
RTECS: 8990300 · TN8990300
F: 10 · 10
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29333999 · 29333999
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Status: Active Update: 20-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20093

Other Safety InformationIMAP assessments - 4-Piperidinone, 1-(2-phenylethyl)-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: TN8990300
ridadr: 2811
hs_code: 29333999
risk_code: 22-34-11
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,C,F
safety_code: 22-24/25-45-26-36/37/39-16
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312a-P330-P501a

Chemistry & industry

Uses & manufacturing

DEA Listed Chemicals · 2 items

N-phenethyl-4-piperidone (NPP)

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Applications · 3 items

Description1-phenethyl-4-piperidone is a derivative of 4-piperidinone, being used as an intermediate during the manufacture of chemicals. It is applied for the manufacturing of phenethyl derivative of the propanamide as well as the synthesis of l-Phenethylazacycloheptan-4 -one. It is also used in drugs such as illicitly manufactured nonpharmaceutical fentanyl (NPF) (a potent agonist of opioidreceptors used for anaesthesia and analgesia.

UsesAn intermediate of Fentanyl (F275000) and Fenspiride (F265000).

Uses1-Phenethyl-4-piperidone was used in the preparation of phenethyl derivative of the propanamide. It was also used to synthesize l-Phenethylazacycloheptan-4-one.