3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 1528
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1c2c(c(c(c(=O)n2C)O)O)ccc1
• Canonical SMILES: Oc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3
• InChIKey: BDLJEQMXDNMETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3,4-dihydroxy-1-methylquinolin-2-one
• Synonyms: 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One

Database IDs

• PubChem SID: 160964985; 46506824
• PubChem CID: 54695768; 657135

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0942755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3624065
• LogD (pH = 7.4): -0.86277264
• Log P: 0.46083716
• Molar Refractivity: 52.2548 cm^3
• Polarizability: 19.242659 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -1.15
• Solubility (Water): 1.36e+01 g/l

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds

DETAILS

DrugBank - DB01754

Drug information: experimental