1H,5H-pyrimido[4,5-c]pyridazin-5-one

• ChemBase ID: 67049
• Molecular Formular: C6H4N4O
• Molecular Mass: 148.12216
• Monoisotopic Mass: 148.03851077
• SMILES: c12c(ccn[nH]1)c(=O)ncn2
• Canonical SMILES: O=c1ncnc2c1ccn[nH]2
• InChI: InChI=1S/C6H4N4O/c11-6-4-1-2-9-10-5(4)7-3-8-6/h1-3H,(H,7,8,10,11)
• InChIKey: ZZMFFWQHOSUHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,5H-pyrimido[4,5-c]pyridazin-5-one
• IUPAC Traditional name: 1H-pyrimido[4,5-c]pyridazin-5-one
• Synonyms: Pyrimido[4,5-c]pyridazin-5(1H)-one

Database IDs

• CAS Number: 34122-01-5
• MDL Number: MFCD09999210
• PubChem SID: 162032785
• PubChem CID: 5978313

CALCULATED PROPERTIES

• Acid pKa: 2.3525345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5661266
• LogD (pH = 7.4): -2.5693529
• Log P: -1.5044496
• Molar Refractivity: 48.5619 cm^3
• Polarizability: 13.55127 Å^3
• Polar Surface Area: 66.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%