2-amino-1-(3,4-dimethoxyphenyl)propan-1-one hydrochloride

• ChemBase ID: 160025
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1c(c(ccc1C(=O)C(C)N)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C(N)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3;/h4-7H,12H2,1-3H3;1H
• InChIKey: CFRSIBSRFOZTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-dimethoxyphenyl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,4-dimethoxyphenyl)propan-1-one hydrochloride
• Synonyms: 2-Amino-1-(3,4-dimethoxyphenyl)-1-propanone Hydrochloride; 2-Amino-3',4'-dimethoxypropiophenone Hydrochloride

Database IDs

• CAS Number: 90253-98-8
• PubChem SID: 162254160
• PubChem CID: 12914881

CALCULATED PROPERTIES

• Acid pKa: 18.6949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1575208
• LogD (pH = 7.4): 0.47382635
• Log P: 0.8601852
• Molar Refractivity: 57.2408 cm^3
• Polarizability: 22.468851 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Powder