1-(2-fluorophenyl)-2-(methylamino)propan-1-one hydrochloride

• ChemBase ID: 169116
• Molecular Formular: C10H13ClFNO
• Molecular Mass: 217.6677232
• Monoisotopic Mass: 217.06696994
• SMILES: c1cccc(c1F)C(=O)C(C)NC.Cl
• Canonical SMILES: CNC(C(=O)c1ccccc1F)C.Cl
• InChI: InChI=1S/C10H12FNO.ClH/c1-7(12-2)10(13)8-5-3-4-6-9(8)11;/h3-7,12H,1-2H3;1H
• InChIKey: VQPJZZKUYWXXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2-(methylamino)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(2-fluorophenyl)-2-(methylamino)propan-1-one hydrochloride
• Synonyms: 1-(2-Fluorophenyl)-2-(methylamino)-1-propanone Hydrochloride; 2-Fluoroephedrone Hydrochloride

Database IDs

• PubChem SID: 162263248
• PubChem CID: 71316820

CALCULATED PROPERTIES

• Acid pKa: 17.706255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.508354
• LogD (pH = 7.4): 1.2026979
• Log P: 1.75081
• Molar Refractivity: 49.3054 cm^3
• Polarizability: 18.93058 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: >130°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - F591570

The ortho isomer of Fluoromethcathinone (F591580), a new substance of abuse.

REFERENCES

• Cozzi, N., et al.: Eur. J.Pharmacol., 381, 63 (1999)
• Osorio-Olivares, M., et al.: Bioorg. Med. Chem., 12, 4055 (1999)
• Westphal, F., et al.: Forensic Sci. Int., 169, 32 (1999)