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

• ChemBase ID: 128368
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: CC(N)C(=O)c1ccc2OCOc2c1
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3
• InChIKey: XDEZOLVDJWWXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC Traditional name: methylenedioxycathinone
• Synonyms: Methylenedioxycathinone

Database IDs

• PubChem SID: 162222676
• PubChem CID: 57465250
• Wikipedia Title: Methylenedioxycathinone

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

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, Insufflation, Rectal
• Legal Status: (Specifically) Unscheduled (but is a Schedule I analogue due to similarities to MDMA & methcathinone, therefore illegal to produce, sell, or possess) (US); Class B (UK)