2-hydroxy-1,4-dihydroquinolin-4-one sodium

• ChemBase ID: 109151
• Molecular Formular: C9H7NNaO2
• Molecular Mass: 184.14715
• Monoisotopic Mass: 184.03744775
• SMILES: c1ccc2c(c1)c(=O)cc([nH]2)O.[Na]
• Canonical SMILES: Oc1cc(=O)c2c([nH]1)cccc2.[Na]
• InChI: InChI=1S/C9H7NO2.Na/c11-8-5-9(12)10-7-4-2-1-3-6(7)8;/h1-5H,(H2,10,11,12)
• InChIKey: RGNUXAOWDXDIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,4-dihydroquinolin-4-one sodium
• IUPAC Traditional name: 2-hydroxy-1H-quinolin-4-one potassium
• Synonyms: 2,4-DIHYDROXYGUINOLINE SODIUM SALT

Database IDs

• CAS Number: 4510-76-3
• PubChem SID: 162094905
• PubChem CID: 54728857

CALCULATED PROPERTIES

• Acid pKa: 9.032592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0856297
• LogD (pH = 7.4): 2.0641532
• Log P: 2.0859115
• Molar Refractivity: 56.2972 cm^3
• Polarizability: 16.69105 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210035

MP Biomedicals Rare Chemical collection