1-(2-amino-5-methoxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 797785
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: Cl.C(=O)(C)c1c(ccc(c1)OC)N
• Canonical SMILES: COc1ccc(c(c1)C(=O)C)N.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-6(11)8-5-7(12-2)3-4-9(8)10;/h3-5H,10H2,1-2H3;1H
• InChIKey: FFNJHEFKPCQTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-methoxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2-amino-5-methoxyphenyl)ethanone hydrochloride
• Synonyms: 1-(2-Amino-5-methoxy-phenyl)-ethanone hydrochloride

Database IDs

• CAS Number: 70945-40-3

CALCULATED PROPERTIES

• Acid pKa: 16.07414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1921774
• LogD (pH = 7.4): 1.1942694
• Log P: 1.1942961
• Molar Refractivity: 47.6244 cm^3
• Polarizability: 17.72127 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%