sodium 5-amino-4-oxo-1,4-dihydrophthalazin-1-olate

• ChemBase ID: 302417
• Molecular Formular: C8H6N3NaO2
• Molecular Mass: 199.14191
• Monoisotopic Mass: 199.03577073
• SMILES: c1cc2c(c(c1)N)C(=O)N=NC2[O-].[Na+]
• Canonical SMILES: Nc1cccc2c1C(=O)N=NC2[O-].[Na+]
• InChI: InChI=1S/C8H6N3O2.Na/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;/h1-3,7H,9H2;/q-1;+1
• InChIKey: ALCURWDVSGNWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-amino-4-oxo-1,4-dihydrophthalazin-1-olate
• IUPAC Traditional name: sodium 5-amino-4-oxo-1H-phthalazin-1-olate
• Synonyms: Luminol monosodium salt; Sodium luminol; 3-Aminophthalhydrazide monosodium salt; 3-氨基邻苯二甲酰肼 单钠 盐

Database IDs

• CAS Number: 20666-12-0
• EC Number: 000-000-0
• MDL Number: MFCD00161491

CALCULATED PROPERTIES

• Acid pKa: 11.263968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57051176
• LogD (pH = 7.4): 0.57046473
• Log P: 0.5705242
• Molar Refractivity: 56.7683 cm^3
• Polarizability: 16.55493 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%