sodium 2-hydroxyquinolin-4-olate hydrate

• ChemBase ID: 148355
• Molecular Formular: C9H8NNaO3
• Molecular Mass: 201.15449
• Monoisotopic Mass: 201.0401874
• SMILES: c1ccc2c(c1)c(cc(n2)O)[O-].O.[Na+]
• Canonical SMILES: Oc1cc([O-])c2c(n1)cccc2.O.[Na+]
• InChI: InChI=1S/C9H7NO2.Na.H2O/c11-8-5-9(12)10-7-4-2-1-3-6(7)8;;/h1-5H,(H2,10,11,12);;1H2/q;+1;/p-1
• InChIKey: TUOHINFEBZWDSZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4510-76-3
• MDL Number: MFCD00150851
• PubChem SID: 162242531; 24850235
• PubChem CID: 23719917

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: 17.879173 Å^3
• Polar Surface Area: 56.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 90% (Purity measured on dry basis)
• Grade: technical grade
• Impurities: 30% water
• Empirical Formula (Hill Notation): C9H6NNaO2 · xH2O

DETAILS

Sigma Aldrich - 168130

Packaging
10 g in poly bottle