2-[(2H3)methylamino]-1-(3-methylphenyl)propan-1-one hydrochloride

• ChemBase ID: 173907
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1ccc(cc1C)C(=O)C(NC)C.Cl
• Canonical SMILES: CNC(C(=O)c1cccc(c1)C)C.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-8-5-4-6-10(7-8)11(13)9(2)12-3;/h4-7,9,12H,1-3H3;1H
• InChIKey: RPFQEIQTWQWCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methylamino]-1-(3-methylphenyl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-[(^2H₃)methylamino]-1-(3-methylphenyl)propan-1-one hydrochloride
• Synonyms: 3-Methyl Ephedrone-d3 Hydrochloride; 3-Methyl Methcathinone-d3 Hydrochloride

Database IDs

• CAS Number: 1329834-37-8
• PubChem SID: 164229817
• PubChem CID: 71750437

CALCULATED PROPERTIES

• Acid pKa: 18.542212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3469395
• LogD (pH = 7.4): 1.3872666
• Log P: 2.1215296
• Molar Refractivity: 54.1302 cm^3
• Polarizability: 21.051405 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 185-187°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M320322

A labelled Methcathinone derivative.