1-(3-amino-4-hydroxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 247368
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1(cc(c(cc1)O)N)C(=O)C.Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)N)O.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-5(10)6-2-3-8(11)7(9)4-6;/h2-4,11H,9H2,1H3;1H
• InChIKey: UKUBGIFXALNOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-hydroxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-amino-4-hydroxyphenyl)ethanone hydrochloride
• Synonyms: 1-(3-amino-4-hydroxyphenyl)ethan-1-one hydrochloride

Database IDs

• PubChem SID: 164303278
• PubChem CID: 71354253

CALCULATED PROPERTIES

• Acid pKa: 8.593637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3942204
• LogD (pH = 7.4): 0.37134424
• Log P: 0.39840207
• Molar Refractivity: 43.1421 cm^3
• Polarizability: 15.8132305 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.751

Product Information

• Purity: 95%