1-(2H-1,3-benzodioxol-5-yl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase ID: 173631
• Molecular Formular: C11H14ClNO3
• Molecular Mass: 243.68676
• Monoisotopic Mass: 243.06622099
• SMILES: c1c2c(ccc1C(=O)C(NC)C)OCO2.Cl
• Canonical SMILES: CNC(C(=O)c1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C11H13NO3.ClH/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9;/h3-5,7,12H,6H2,1-2H3;1H
• InChIKey: GASYWEXOTOXXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(methylamino-d3)-1-propanone Hydrochloride; Methylone-d3 Hydrochloride; Methylenedioxymethcathinone-d3 Hydrochloride; Methylone-d3 Hydrochloride

Database IDs

• PubChem SID: 164229541
• PubChem CID: 71750303

CALCULATED PROPERTIES

• Acid pKa: 18.519438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1639981
• LogD (pH = 7.4): 0.56637686
• Log P: 1.2313416
• Molar Refractivity: 54.8559 cm^3
• Polarizability: 21.743069 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 225-227°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M303962

It is a labelled β-ketone analogue of MDMA (Ecstasy).

REFERENCES

• Dal Cason, T.A., et al.: Pharmacol. Biochem. Behav., 58, 1109 (1997)
• Cozzi, N.V., et al.: Soc. Neurosci. Abs., 24, 3418 (1997)
• Cozzi, N.V., et al.: Eur. J. Pharmacol., 381, 63 (1997)