5-amino-1,2,3,4-tetrahydro(5,6,7,8-13C4)phthalazine-1,4-dione

• ChemBase ID: 172430
• Molecular Formular: C8H7N3O2
• Molecular Mass: 181.13069935
• Monoisotopic Mass: 181.06724583
• SMILES: c1(=O)[nH][nH]c(=O)c2c1[13cH][13cH][13cH][13c]2N
• Canonical SMILES: N[13c]1[13cH][13cH][13cH]c2c1c(=O)[nH][nH]c2=O
• 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)/i1+1,2+1,3+1,5+1
• InChIKey: HWYHZTIRURJOHG-SAXDBNRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,4-tetrahydro(5,6,7,8-^1^3C₄)phthalazine-1,4-dione
• IUPAC Traditional name: 5-amino-2,3-dihydro(5,6,7,8-^1^3C₄)phthalazine-1,4-dione
• Synonyms: 5-Amino-2,3-dihydro-1,4-phthalazinedione-13C4; 3-Aminophthalhydrazide-13C4; 3-Aminophthalic Acid Hydrazide-13C4; 3-Aminophthalic Hydrazide-13C4; 5-Amino-1,4-dihydroxyphthalazine-13C4; Diogenes Reagent-13C4; NSC 5064-13C4; Luminol-13C4

Database IDs

• PubChem SID: 164228340
• PubChem CID: 57369285

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

DETAILS

Toronto Research Chemicals - L474452

Labelled Luminol (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)