1-(4-methylphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 174296
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: Cl.c1c(ccc(c1)C(=O)C(N1CCCC1)C)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C)N1CCCC1.Cl
• InChI: InChI=1S/C14H19NO.ClH/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15;/h5-8,12H,3-4,9-10H2,1-2H3;1H
• InChIKey: MRWBETWZAYOULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-propanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl)propiophenone; MPPP Hydrochloride; 4'-Methyl-α-pyrrolidinopropiophenone Hydrochloride

Database IDs

• CAS Number: 1313393-58-6
• PubChem SID: 164230206
• PubChem CID: 71750585

CALCULATED PROPERTIES

• Acid pKa: 17.565632
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94965225
• LogD (pH = 7.4): 2.573835
• Log P: 2.9103749
• Molar Refractivity: 66.9659 cm^3
• Polarizability: 25.851145 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326385

A metabolite of new designer drug α-Pyrrolidinopropiophenone (PPP). α-Pyrrolidinophenones like 4'-Methyl-α-pyrrolidinopropiophenone (MPPP), 4'-Methoxy-α-pyrrolidinopropiophenone (MOPPP), 3',4'-Methylenedioxy-α-pyrrolidinopropiophenone (MDPPP) and 4'-Methy

REFERENCES

• Bryant, S., et al.: Clin. Pharm., 1983, 2, 525 (1983)
• Kalix, P., et al.: Biochem. Pharmacol., 35, 3015 (1983)
• Maurer, H., et al.: J. Anal. Toxicol., 24, 340 (1983)
• Kraemer, T., et al.: Drug Metab. Dispos., 2000, 28, 339 (1983)