4-amino-6-methoxy-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase ID: 241784
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1c(c2c([nH]c1=O)ccc(c2)OC)N.Cl
• Canonical SMILES: COc1ccc2c(c1)c(N)cc(=O)[nH]2.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-14-6-2-3-9-7(4-6)8(11)5-10(13)12-9;/h2-5H,1H3,(H3,11,12,13);1H
• InChIKey: QKFIIANZKAZXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methoxy-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-6-methoxy-1H-quinolin-2-one hydrochloride
• Synonyms: 4-amino-6-methoxy-1,2-dihydroquinolin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22565923
• PubChem SID: 164297694
• PubChem CID: 71756876

CALCULATED PROPERTIES

• Acid pKa: 13.942885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.048731048
• LogD (pH = 7.4): 0.048742995
• Log P: 0.048743267
• Molar Refractivity: 55.2922 cm^3
• Polarizability: 19.807539 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.263

Product Information

• Purity: 95%