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

• ChemBase ID: 44080
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CO
• Canonical SMILES: Cc1cc2cc(CO)c(=O)[nH]c2cc1
• InChI: InChI=1S/C11H11NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-5,13H,6H2,1H3,(H,12,14)
• InChIKey: OUIFZEBNTZNFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-6-methyl-1H-quinolin-2-one
• Synonyms: 3-(Hydroxymethyl)-6-methyl-2(1H)-quinolinone

Database IDs

• MDL Number: MFCD02590669
• PubChem SID: 162048843
• PubChem CID: 865114

CALCULATED PROPERTIES

• Acid pKa: 13.718355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.225343
• LogD (pH = 7.4): 1.2253429
• Log P: 1.2253431
• Molar Refractivity: 56.4522 cm^3
• Polarizability: 20.37346 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 Sublimes °C; 194SUB°

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%