sodium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzen-1-olate

• ChemBase ID: 156736
• Molecular Formular: C11H8N3NaO2
• Molecular Mass: 237.18989
• Monoisotopic Mass: 237.05142079
• SMILES: c1ccnc(c1)/N=N/c1ccc(cc1O)[O-].[Na+]
• Canonical SMILES: [O-]c1ccc(c(c1)O)/N=N/c1ccccn1.[Na+]
• InChI: InChI=1S/C11H9N3O2.Na/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;/h1-7,15-16H;/q;+1/p-1
• InChIKey: KZRPHCQLJZXMJV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzen-1-olate
• IUPAC Traditional name: sodium 3-hydroxy-4-[2-(pyridin-2-yl)diazen-1-yl]benzenolate
• Synonyms: PAR-Na; 4-(2-Pyridylazo)resorcinol monosodium salt hydrate; 4-(2-吡啶偶氮)间苯二酚 单钠盐 水合物

Database IDs

• CAS Number: 16593-81-0
• MDL Number: MFCD00041025
• Beilstein Number: 3825637
• PubChem SID: 162250873
• PubChem CID: 45052272

CALCULATED PROPERTIES

• Acid pKa: 8.515163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1483767
• LogD (pH = 7.4): 3.1169171
• Log P: 3.148794
• Molar Refractivity: 73.0457 cm^3
• Polarizability: 21.633076 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (calc. based on dry substance, UV)
• Grade: for complexometry; purum p.a.
• Impurities: 8-10% water
• Empirical Formula (Hill Notation): C11H8N3NaO2 · xH2O