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

• ChemBase ID: 173155
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: Cl.c1c(ccc(c1)C(=O)C(N1CCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(N1CCCC1)C.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12;/h5-8,11H,3-4,9-10H2,1-2H3;1H
• InChIKey: FTNXEPKGUANWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-propanone Hydrochloride; MOPPP; 4'-Methoxy-α-pyrrolidinopropiophenone Hydrochloride

Database IDs

• CAS Number: 478243-09-3
• PubChem SID: 164229065
• PubChem CID: 71750142

CALCULATED PROPERTIES

• Acid pKa: 17.603634
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4812879
• LogD (pH = 7.4): 2.003465
• Log P: 2.2392824
• Molar Refractivity: 68.3879 cm^3
• Polarizability: 26.585215 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M267250

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

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)