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

• ChemBase ID: 165760
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1c2c(ccc1C(=O)C(N)C)OCO2.Cl
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C10H11NO3.ClH/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8;/h2-4,6H,5,11H2,1H3;1H
• InChIKey: VOQSBBVXFGPYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2H-1,3-benzodioxol-5-yl)propan-1-one hydrochloride
• IUPAC Traditional name: methylenedioxycathinone hydrochloride
• Synonyms: 2-Amino-1-(1,3-benzodioxol-5-yl)-1-propanone Hydrochloride; N-Desmethyl Methylone Hydrochloride; N-Demethyl Methylone Hydrochloride

Database IDs

• CAS Number: 38061-37-9
• PubChem SID: 162259893
• PubChem CID: 71315377

CALCULATED PROPERTIES

• Acid pKa: 18.651646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2127937
• LogD (pH = 7.4): 0.41642752
• Log P: 0.7987612
• Molar Refractivity: 50.0813 cm^3
• Polarizability: 19.907158 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230945

A metabolite of Methylone (M303960).

REFERENCES

• Caldwell, J., et al.: Biochem. J., et al.: 129, 11 (1972)
• Cozzi, N., et al.: Eur. J. Pharmacol., 381, 63 (1972)
• Kamata, T., et al.: Drug Metab. Dispos., 34, 281 (1972)
• Shima, N., et al.: Xenobiotica, 36, 259 (1972)