5,7-diamino-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 3787
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1
• Canonical SMILES: Nc1cc(N)c2c(c1)c(=O)[nH][nH]c2=O
• InChI: InChI=1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)
• InChIKey: BAOICLZZDLLDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diamino-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: @3,5-diaminophthalhydrazide
• Synonyms: 3,5-Diaminophthalhydrazide

Database IDs

• PubChem SID: 46506722; 160967224
• PubChem CID: 1616

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948688
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.8933415
• LogD (pH = 7.4): -0.8924974
• Log P: -0.8924866
• Molar Refractivity: 52.0156 cm^3
• Polarizability: 17.659428 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.39
• LOG S: -1.68
• Solubility (Water): 4.04e+00 g/l

DETAILS

DrugBank - DB04169

Drug information: experimental