1-(2-phenylethyl)piperidin-4-one

• ChemBase ID: 92254
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(CCc2ccccc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)CCc1ccccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)piperidin-4-one
• IUPAC Traditional name: N-phenethyl-4-piperidinone
• Synonyms: 1-(2-Phenethyl)-4-piperidinone Hydrochloride; N-Phenethyl-4-piperidone; N-Phenethylpiperidin-4-one; 1-Phenethyl-4-piperidone; 1-(2-phenylethyl)piperidin-4-one; 1-(β-PHENETHYL)-4-PIPERIDONE; 1-(2-Phenethyl)piperidin-4-one; 1-(2-Phenylethyl)-4-piperidone; 1-(2-Phenylethyl)-4-piperidone; 1-Phenethyl-4-piperidone; N-Phenylethyl-4-piperidinone; N-Phenethyl-4-piperidinone; 1-Phenethyl-4-piperidone; N-(2-苯乙基)-4-哌啶酮; N-(2-苯乙基)-4-哌啶酮; 1-苯乙基-4-哌啶酮; 1-(2-苯基乙基)-4-哌啶酮

Database IDs

• CAS Number: 39742-60-4
• EC Number: 254-613-5
• MDL Number: MFCD00006193
• Beilstein Number: 130302
• PubChem SID: 162078952; 24887244; 24848010
• PubChem CID: 96437
• Chemspider ID: 87058
• Wikipedia Title: N-Phenethyl-4-piperidinone

CALCULATED PROPERTIES

• Molar Refractivity: 61.8311 cm^3
• Polarizability: 24.027908 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.836277
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6813907
• LogD (pH = 7.4): 2.042063
• Log P: 2.1862671

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Orange Solid
• Melting Point: 55-60 °C; 56-60°C; 56-60°C; 57-60 °C(lit.); 57-60°C°C; 59-60°C; 61 - 63°C
• Density: 1.057 g/cm^3
• Hydrophobicity(logP): 2.082

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful
• RTECS: TN8990300
• European Hazard Symbols: Dangerous for the environment (N); Flammable (F); Harmful (Xn); X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25; 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  3

  1
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C13H17NO

DETAILS

MP Biomedicals - 05221316

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 131385

Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - P321300

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

REFERENCES

• Mustazza, C., et al.: Chem. Pharm. Bull., 54, 611(2006)
• Mathew, S., et al.: Bioorg. Med. Chem. Lett., 19, 6736 (2006)
• Weltrowska, G., et al.: J. Med. Chem., 53, 2875 (2006)