5-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione sodium

• ChemBase ID: 132307
• Molecular Formular: C8H7N3NaO2
• Molecular Mass: 200.14985
• Monoisotopic Mass: 200.04359576
• SMILES: c1cc2c(c(c1)N)c(=O)[nH][nH]c2=O.[Na]
• Canonical SMILES: Nc1cccc2c1c(=O)[nH][nH]c2=O.[Na]
• InChI: InChI=1S/C8H7N3O2.Na/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;/h1-3H,9H2,(H,10,12)(H,11,13)
• InChIKey: JKEBMURXLKGPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione sodium
• IUPAC Traditional name: luminol sodium
• Synonyms: 3-Aminophthalhydrazide; 5-Amino-2,3-dihydro-1,4-phthalazinedione; Luminol sodium salt; Luminol 钠盐

Database IDs

• CAS Number: 20666-12-0
• MDL Number: MFCD00161491
• PubChem SID: 162226584; 24890898
• PubChem CID: 9794222

CALCULATED PROPERTIES

• Acid pKa: 13.712731
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.063616656
• LogD (pH = 7.4): -0.063561484
• Log P: -0.06356059
• Molar Refractivity: 47.3152 cm^3
• Polarizability: 16.49056 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• 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% (titration)
• Quality Level: PREMIUM