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

• ChemBase ID: 87169
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: [nH]1c(=O)c2cccc(c2c(=O)[nH]1)N.Cl
• Canonical SMILES: Nc1cccc2c1c(=O)[nH][nH]c2=O.Cl
• InChI: InChI=1S/C8H7N3O2.ClH/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;/h1-3H,9H2,(H,10,12)(H,11,13);1H
• InChIKey: SCHUENIUEDOXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione hydrochloride
• IUPAC Traditional name: luminol hydrochloride
• Synonyms: Luminol hydrochloride; 3-Aminophthalhydrazide hydrochloride; 5-Amino-2,3-dihydrophthalazine-1,4-dione hydrochloride 98%

Database IDs

• CAS Number: 74165-64-3
• MDL Number: MFCD02683913
• PubChem SID: 162074285
• PubChem CID: 24802270

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

• Storage Warning: Irritant/Light Sensitive/Keep Cold at -15°C