1-phenyl-2-[(2H8)pyrrolidin-1-yl]pentan-1-one

• ChemBase ID: 166485
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: c1cccc(c1)C(=O)C(CCC)N1CCCC1
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
• InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one
• IUPAC Traditional name: 1-phenyl-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one
• Synonyms: 1-Phenyl-2-(1-pyrrolidinyl-d8)-1-pentanone Hydrochloride; 2-(1-Pyrrolidinyl-d8)valerophenone Hydrochloride; 2-(Pyrrolidin-1-yl-d8)phenylpentan-1-one Hydrochloride; Pyrrolidinovalerophenone-d8 Hydrochloride; PVP-d8 Hydrochloride; α-Pyrrolidinopentiophenone-d8 Hydrochloride; α-PVP-d8 Hydrochloride; Desmethyl Pyrovalerone-d8 Hydrochloride Salt

Database IDs

• PubChem SID: 162260618
• PubChem CID: 71315754

CALCULATED PROPERTIES

• Acid pKa: 17.90664
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0026159
• LogD (pH = 7.4): 2.7510536
• Log P: 3.3640447
• Molar Refractivity: 71.0497 cm^3
• Polarizability: 27.776812 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Brown Solid
• Melting Point: 159-163°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D291957

A labelled α-Pyrrolidinovalerophenone (PVP) (D291955). It is a stimulant compound developed in the 1960s and related to Pyrovalerone (P99775), which has been reported as a novel designer drug.

REFERENCES

• Fleckenstein, A., et al.: Eur. J. Pharmacol., 406, 1 (2000)
• Meltzer, P., et al.: J. Med. Chem., 44, 2619 (2000)
• Gorclick, D., et al.: Drugs, 64, 1547 (20040,