1H,5H-pyrido[2,3-d]pyridazin-5-one

• ChemBase ID: 276920
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c12c(=O)nncc1[nH]ccc2
• Canonical SMILES: O=c1nncc2c1ccc[nH]2
• InChI: InChI=1S/C7H5N3O/c11-7-5-2-1-3-8-6(5)4-9-10-7/h1-4,8H
• InChIKey: JBCKULHJRXUJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,5H-pyrido[2,3-d]pyridazin-5-one
• IUPAC Traditional name: 1H-pyrido[2,3-d]pyridazin-5-one
• Synonyms: 1H,5H-pyrido[2,3-d]pyridazin-5-one

Database IDs

• MDL Number: MFCD18253739
• PubChem SID: 164332830
• PubChem CID: 19700761

CALCULATED PROPERTIES

• Acid pKa: 12.821119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19577095
• LogD (pH = 7.4): -0.19577248
• Log P: -0.19577092
• Molar Refractivity: 40.9883 cm^3
• Polarizability: 14.374141 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -1.343

Product Information

• Purity: 95%