5H,6H,7H,8H-pyrazino[2,3-d]pyridazine-5,8-dione

• ChemBase ID: 252673
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c12c(c(=O)[nH][nH]c1=O)nccn2
• Canonical SMILES: O=c1[nH][nH]c(=O)c2c1nccn2
• InChI: InChI=1S/C6H4N4O2/c11-5-3-4(6(12)10-9-5)8-2-1-7-3/h1-2H,(H,9,11)(H,10,12)
• InChIKey: MODLYLCAANSASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-pyrazino[2,3-d]pyridazine-5,8-dione
• IUPAC Traditional name: 6H,7H-pyrazino[2,3-d]pyridazine-5,8-dione
• Synonyms: 6,7-dihydropyrazino[2,3-d]pyridazine-5,8-dione

Database IDs

• CAS Number: 13480-40-5
• MDL Number: MFCD03701407
• PubChem SID: 164308583
• PubChem CID: 819789

CALCULATED PROPERTIES

• Acid pKa: 9.668023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5483049
• LogD (pH = 7.4): -1.5503484
• Log P: -1.5482788
• Molar Refractivity: 37.557 cm^3
• Polarizability: 13.701989 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.696

Product Information

• Purity: 95%