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

• ChemBase ID: 173654
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: c12c(ccc(c1)C(=O)C(CC)N1CCCC1)OCO2.Cl
• Canonical SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1.Cl
• InChI: InChI=1S/C15H19NO3.ClH/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13;/h5-6,9,12H,2-4,7-8,10H2,1H3;1H
• InChIKey: ATCKCJHEOJFKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-butanone Hydrochloride; 1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-butanone Hydrochloride; 3',4'-(Methylenedioxy)-α-pyrrolidinobutyrophenone; MDPBP Hydrochloride; 3',4'-(Methylenedioxy)-2-(1-pyrrolidinyl)butyrophenone Hydrochloride

Database IDs

• CAS Number: 24622-60-4
• PubChem SID: 164229564
• PubChem CID: 71750317

CALCULATED PROPERTIES

• Acid pKa: 18.057552
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91268253
• LogD (pH = 7.4): 2.3576298
• Log P: 2.5427094
• Molar Refractivity: 72.2156 cm^3
• Polarizability: 28.37283 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304015

Methylenedixoy-α-pyrrolidinobutiophenone (MDPBP) (hydrochloride) shares structural features of the stimulants α-Pyrrolidinopropiophenone (PPP) and Methylenedioxypyrovalerone (MDPV). This product is intended to be used for forensic applications. Controll

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)