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

• ChemBase ID: 128386
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CC(NC)C(=O)c1ccc2OCOc2c1
• Canonical SMILES: CNC(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
• InChIKey: VKEQBMCRQDSRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
• IUPAC Traditional name: methylone
• Synonyms: Methylone

Database IDs

• CAS Number: 186028-79-5
• PubChem SID: 162222693
• PubChem CID: 27281606; 45789647
• Chemspider ID: 21106350
• Wikipedia Title: Methylone

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: 21.743067 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 357 mg/mL (20°C) in water

Pharmacology Properties

• Admin Routes: Oral, Insufflation, Rectal
• Legal Status: Illegal (Class B) (UK); I-P(Poland); Schedule I (US); Unscheduled (Australia); Unscheduled (Canada)