6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione hydrate

• ChemBase ID: 102221
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: O.Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
• Canonical SMILES: Nc1ccc2c(c1)c(=O)[nH][nH]c2=O.O
• InChI: InChI=1S/C8H7N3O2.H2O/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12;/h1-3H,9H2,(H,10,12)(H,11,13);1H2
• InChIKey: WMWAPFQJPXBBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione hydrate
• IUPAC Traditional name: @4-aminophthalhydrazide hydrate
• Synonyms: 6-Amino-2,3-dihydro-1,4-phthalazinedione; Isoluminol; 4-Aminophthalhydrazide

Database IDs

• CAS Number: 3682-14-2
• PubChem SID: 162088058
• PubChem CID: 459150

CALCULATED PROPERTIES

• Acid pKa: 13.748107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7137546
• LogD (pH = 7.4): -0.7135632
• Log P: -0.7135606
• Molar Refractivity: 47.3152 cm^3
• Polarizability: 16.488806 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02100634

Crystalline
For demonstration of α-glutamyl transpeptidase activity.