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

• ChemBase ID: 52800
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1ccc2c(c1)n(c(=O)c(c2)CO)C
• Canonical SMILES: OCc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H11NO2/c1-12-10-5-3-2-4-8(10)6-9(7-13)11(12)14/h2-6,13H,7H2,1H3
• InChIKey: RZVICXIGFUNOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1-methylquinolin-2-one
• Synonyms: 3-(Hydroxymethyl)-1-methylquinolin-2(1H)-one; 3-(hydroxymethyl)-1-methyl-2(1H)-quinolinone

Database IDs

• CAS Number: 114561-15-8
• MDL Number: MFCD06738250
• PubChem SID: 162057563
• PubChem CID: 4914642

CALCULATED PROPERTIES

• Acid pKa: 14.903544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5759877
• LogD (pH = 7.4): 0.57598776
• Log P: 0.57598776
• Molar Refractivity: 54.5269 cm^3
• Polarizability: 20.449903 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds