1-(4-methylphenyl)-2-[(2H8)pyrrolidin-1-yl]pentan-1-one hydrochloride

• ChemBase ID: 177223
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: c1c(ccc(c1)C(=O)C(CCC)N1CCCC1)C.Cl
• Canonical SMILES: CCCC(C(=O)c1ccc(cc1)C)N1CCCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14;/h7-10,15H,3-6,11-12H2,1-2H3;1H
• InChIKey: MWRACNBZNVAJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)-2-[(^2H₈)pyrrolidin-1-yl]pentan-1-one hydrochloride
• Synonyms: 1-(4-Methylphenyl)-2-(1-pyrrolidinyl-d8)-1-pentanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl-d8)valerophenone Hydrochloride; 1-(p-Methylphenyl)-2-(pyrrolidyl-d8)-1-pentanone Hydrochloride; Centroton-d8; F 1983-d8; Sp 1059-d8; Thymergix-d8; Pyrovalerone-d8 Hydrochloride

Database IDs

• PubChem SID: 164233133
• PubChem CID: 71751904

CALCULATED PROPERTIES

• Acid pKa: 18.048689
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4771571
• LogD (pH = 7.4): 3.2322004
• Log P: 3.877466
• Molar Refractivity: 76.0909 cm^3
• Polarizability: 29.543036 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Water
• Apperance: Brown Solid
• Melting Point: 170-174°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - P997752

Labelled Pyrovalerone (P997750). A CNS stimulant. Controlled substance (stimulant).

REFERENCES

• Stille, et al.: Arzneim.-Forsch., 13, 871 (1963)
• Michaelis, et al.: J. Med. Chem., 13, 497 (1963)