3-(hydroxymethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 121709
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(=O)n(c2c(cc1CO)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)CO
• InChI: InChI=1S/C12H13NO3/c1-13-11-4-3-10(16-2)6-8(11)5-9(7-14)12(13)15/h3-6,14H,7H2,1-2H3
• InChIKey: WTKAOIYWXLMZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-6-methoxy-1-methylquinolin-2-one
• Synonyms: 3-(hydroxymethyl)-6-methoxy-1-methylquinolin-2(1H)-one

Database IDs

• PubChem SID: 162216062
• PubChem CID: 4914643

CALCULATED PROPERTIES

• Acid pKa: 14.903229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4183164
• LogD (pH = 7.4): 0.41831645
• Log P: 0.41831648
• Molar Refractivity: 60.9901 cm^3
• Polarizability: 22.976963 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds