1H,2H,3H,4H-pyridazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 67320
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1c2c(cnn1)c(=O)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2cnncc2c(=O)[nH]1
• InChI: InChI=1S/C6H4N4O2/c11-5-3-1-7-8-2-4(3)9-6(12)10-5/h1-2H,(H2,9,10,11,12)
• InChIKey: OXXOHYAWQSFGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-pyridazino[4,5-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1H,3H-pyridazino[4,5-d]pyrimidine-2,4-dione
• Synonyms: Pyrimido[4,5-d]pyridazine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 17257-96-4
• MDL Number: MFCD11111471
• PubChem SID: 162033056
• PubChem CID: 5409234

CALCULATED PROPERTIES

• Acid pKa: 9.001911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8006415
• LogD (pH = 7.4): -0.81108904
• Log P: -0.8004948
• Molar Refractivity: 41.4825 cm^3
• Polarizability: 13.880168 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%