1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride

• ChemBase ID: 166484
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: c1cccc(c1)C(=O)C(CCC)N1CCCC1.Cl
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N1CCCC1.Cl
• InChI: InChI=1S/C15H21NO.ClH/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;1H
• InChIKey: ROMXVSMENBAYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5485-65-4
• PubChem SID: 162260617
• PubChem CID: 11579868

CALCULATED PROPERTIES

• 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: 27.776808 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.90664
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: 158-163°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D291955

α-Pyrrolidinovalerophenone (PVP) 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,