1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 129201
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: O=C(c1ccc(cc1)C)C(N1CCCC1)CCC
• Canonical SMILES: CCCC(C(=O)c1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C16H23NO/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
• InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one
• IUPAC Traditional name: pyrovalerone
• Synonyms: Pyrovalerone

Database IDs

• CAS Number: 3563-49-3
• PubChem SID: 162223498
• PubChem CID: 14373
• CHEMBL: 201960
• Chemspider ID: 13733
• Unique Ingredient Identifier: VOU69C02JP
• Wikipedia Title: Pyrovalerone

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: 29.543032 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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