1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 173656
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: Cl.c12c(ccc(c1)C(=O)C(N1CCCC1)C)OCO2
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1.Cl
• InChI: InChI=1S/C14H17NO3.ClH/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12;/h4-5,8,10H,2-3,6-7,9H2,1H3;1H
• InChIKey: UILIFCMRCTZRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-propanone Hydrochloride; MDPPP Hydrochloride; 1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-propanone Hydrochloride; 3',4'-Methylenedioxy-α-pyrrolidinopropiophenone Hydrochloride

Database IDs

• CAS Number: 24698-57-5
• PubChem SID: 164229566
• PubChem CID: 71300640

CALCULATED PROPERTIES

• Acid pKa: 17.42638
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68981093
• LogD (pH = 7.4): 1.920355
• Log P: 2.020187
• Molar Refractivity: 67.6916 cm^3
• Polarizability: 26.533602 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304020

3',4'-Methylenedioxy-α-pyrrolidinopropiophenone (MDPPP) is a stimulant designer drug. It was used as an ingredient in imitation ecstasy (MDMA) pills. It shares a similar chemical structure with α-PPP and MDPV. Controlled substance.

REFERENCES

• Maurer, H.H., et al.: Therap. Drug Monit., 26, 127 (2004)
• Staack, R.F., et al.: Curr. Drug Metab., 6, 259 (2004)
• Springer, D., et al.: Xenobiotica, 35, 227 (2004)