5-aminophthalazine-1,4-diol

• ChemBase ID: 105898
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: Nc1cccc2c1c(O)nnc2O
• Canonical SMILES: Nc1cccc2c1c(O)nnc2O
• InChI: InChI=1S/C8H7N3O2/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: HWYHZTIRURJOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminophthalazine-1,4-diol
• IUPAC Traditional name: luminol
• Synonyms: 3-AMINOPHTHALHYDRAZIDE; 5-Amino-2,3-dihydro-1,4-phthalazinedione; 3-Aminophthalic acid Hydrazide; 3-Aminophthalic Hydrazide; 5-Amino-1,4-dihydroxyphthalazine; Diogenes Reagent; NSC 5064; Luminol; Luminol; 3-Aminophthalhydrazide; 5-AMINO-2,3-DIHYDRO-1,4-PHTHALAZINEDIONE

Database IDs

• CAS Number: 521-31-3
• EC Number: 208-309-4
• PubChem SID: 162092695
• PubChem CID: 10638

CALCULATED PROPERTIES

• Acid pKa: 8.420997
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5174451
• LogD (pH = 7.4): 0.47909603
• Log P: 0.51813865
• Molar Refractivity: 49.5038 cm^3
• Polarizability: 18.41186 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TH8890060
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02195038

Crystalline

MP Biomedicals - 05210466

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - L474450

Luminol is a chemiluminescence reagent. Luminol is used for detection of copper, iron, peroxide, cyanides.

REFERENCES

• Michalet, X., et al.: Chem. Rev., 106, 1785 (2006)
• Tang, D., et al.: Biosens. Bioelectron., 24, 2125 (2006)
• Zhou, X., et al.: Anal. Chem. 81, 255 (2006)