1-(4-methoxyphenyl)-2-[(2H3)methylamino]propan-1-one hydrochloride

• ChemBase ID: 157609
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: CNC(C)C(=O)c1ccc(cc1)OC.Cl
• Canonical SMILES: CNC(C(=O)c1ccc(cc1)OC)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9;/h4-8,12H,1-3H3;1H
• InChIKey: QIJFAKGYWIXUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-[(^2H₃)methylamino]propan-1-one hydrochloride
• Synonyms: 1-(4-Methoxyphenyl)-2-(methylamino-d3)-1-propanone Hydrochloride; 4'-Methoxy-2-(methylamino-d3)propiophenone Hydrochloride; 1-p-Methoxyphenyl-2-(methylamino-d3)propan-1-one Hydrochloride; Methophedrinum-d3 Hydrochloride; Methoxyphedrine-d3 Hydrochloride; Methedrone-d3 Hydrochloride; 1-(4-Methoxyphenyl)-2-(methyl-d3-amino)-1-propanone hydrochloride; 4′-Methoxy-2-(methyl-d3-amino)propiophenone hydrochloride; 4-Methoxymethcathinone-d3 hydrochloride

Database IDs

• CAS Number: 1231710-62-5
• MDL Number: MFCD18910754
• PubChem SID: 162251746
• PubChem CID: 71312552

CALCULATED PROPERTIES

• Acid pKa: 18.69669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99028873
• LogD (pH = 7.4): 0.74303436
• Log P: 1.4504368
• Molar Refractivity: 55.5522 cm^3
• Polarizability: 21.787004 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Green Solid
• Melting Point: 200-202°C
• Mass Shift: M+3

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (HPLC)
• Grade: analytical standard, for drug analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C11D3H12NO2 · HCl

DETAILS

Toronto Research Chemicals - M260152

A labelled isobaric and isomeric compound related to 3,4-methylenedioxymethamphetamine.

REFERENCES

• Aalberg, L., et al.: J. Chromatogr. Sci., 38, 329 (2000)