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

• ChemBase ID: 173156
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: c1c(ccc(c1)C(=O)C(N1CCCC1)C)C.Cl
• 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-[(^2H₈)pyrrolidin-1-yl]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)-2-[(^2H₈)pyrrolidin-1-yl]propan-1-one hydrochloride
• Synonyms: 4'-Methyl-α-pyrrolidinopropiophenone-d8 Hydrochloride; 1-(4-Methylphenyl)-2-(1-pyrrolidinyl-d8)-1-propanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl-d8)propiophenone; MPPP-d8 Hydrochloride; 1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanone-d8 Hydrochloride; MOPPP-d8; 4'-Methoxy-α-pyrrolidinopropiophenone-d8 Hydrochloride

Database IDs

• PubChem SID: 164229066
• PubChem CID: 71750143

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: 25.851149 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M267252

Labelled 4'-Methoxy-α-pyrrolidinopropiophenone (MOPPP). A new designer drugs of the α-Pyrrolidinopropiophenone ((D291955) type, have appeared on the illicit drug market. Controlled substance.

Toronto Research Chemicals - M326387

A labelled 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

REFERENCES

• Bryant, S., et al.: Clin. Pharm., 2, 525 (1983)
• Beckett, A., et al.: J. Pharm. Pharmacol., 39, 409 (1983)
• Kraemer, T., et al.: Drug Metab. Dispos., 28, 339 (1983)
• 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)