sodium 4-hydroxyquinolin-2-olate

• ChemBase ID: 302282
• Molecular Formular: C9H6NNaO2
• Molecular Mass: 183.13921
• Monoisotopic Mass: 183.02962272
• SMILES: c1ccc2c(c1)c(cc(n2)[O-])O.[Na+]
• Canonical SMILES: [O-]c1cc(O)c2c(n1)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);/q;+1/p-1
• InChIKey: MWXMDMIYCCSYNP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxyquinolin-2-olate
• IUPAC Traditional name: sodium 4-hydroxyquinolin-2-olate
• Synonyms: 2,4-Quinolinediol monosodium salt hydrate; 2,4-Dihydroxyquinoline monosodium salt hydrate; 2,4-二羟基喹啉一钠盐水合物

Database IDs

• CAS Number: 4510-76-3
• EC Number: 224-828-9
• MDL Number: MFCD00150851
• Beilstein Number: 4771750

CALCULATED PROPERTIES

• Acid pKa: 6.5555663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0822818
• LogD (pH = 7.4): 1.2673402
• Log P: 2.1182272
• Molar Refractivity: 54.8049 cm^3
• Polarizability: 17.87937 Å^3
• Polar Surface Area: 56.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%