1-(4-hydroxy-3-methoxyphenyl)-2-(methylamino)propan-1-one

• ChemBase ID: 170758
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1cc(c(cc1C(=O)C(C)NC)OC)O
• Canonical SMILES: CNC(C(=O)c1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C11H15NO3/c1-7(12-2)11(14)8-4-5-9(13)10(6-8)15-3/h4-7,12-13H,1-3H3
• InChIKey: GIQCAMWUCKLMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-methoxyphenyl)-2-(methylamino)propan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3-methoxyphenyl)-2-(methylamino)propan-1-one
• Synonyms: 1-(4-Hydroxy-3-methoxyphenyl)-2-(methylamino)-1-propanone; HMMC; 4-Hydroxy-3-methoxy Methcathinone

Database IDs

• CAS Number: 916177-15-6
• PubChem SID: 164226668
• PubChem CID: 71422851

CALCULATED PROPERTIES

• Acid pKa: 8.463232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2406328
• LogD (pH = 7.4): 0.41868022
• Log P: 0.65212303
• Molar Refractivity: 57.5331 cm^3
• Polarizability: 22.398045 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946350

A metabolite of Methylone (M303960).

REFERENCES

• Caldwell, J., et al.: Biochem. J., 129, 11 (1972)
• Kamata, T., et al.: Drug Metab. Dispos., 34, 281 (1972)
• Shima, N., et al.: Xenobiotica, 36, 259 (1972)