3-amino-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase ID: 43480
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)N.Cl
• Canonical SMILES: Nc1c(O)c2ccccc2n(c1=O)C.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c1-12-7-5-3-2-4-6(7)9(13)8(11)10(12)14;/h2-5,13H,11H2,1H3;1H
• InChIKey: ARZOWPUFFDUEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 3-amino-4-hydroxy-1-methylquinolin-2-one hydrochloride
• Synonyms: 3-Amino-4-hydroxy-1-methylquinolin-2(1H)-one hydrochloride

Database IDs

• CAS Number: 65161-70-8
• MDL Number: MFCD01314292
• PubChem SID: 162048243
• PubChem CID: 54705734

CALCULATED PROPERTIES

• Acid pKa: 8.7578335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17658338
• LogD (pH = 7.4): -0.19496201
• Log P: -0.17634375
• Molar Refractivity: 53.9123 cm^3
• Polarizability: 19.745577 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%