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

• ChemBase ID: 252660
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c12c(=O)n([nH]c(=O)c1nccn2)C
• Canonical SMILES: O=c1[nH]n(C)c(=O)c2c1nccn2
• InChI: InChI=1S/C7H6N4O2/c1-11-7(13)5-4(6(12)10-11)8-2-3-9-5/h2-3H,1H3,(H,10,12)
• InChIKey: PYUBLQHYYQQNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06251598
• PubChem SID: 164308570
• PubChem CID: 12484957

CALCULATED PROPERTIES

• Acid pKa: 10.091776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3246126
• LogD (pH = 7.4): -1.3253843
• Log P: -1.3246027
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 15.506011 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.657

Product Information

• Purity: 95%