7H,8H-pyrido[2,3-d]pyridazin-8-one

• ChemBase ID: 276921
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c1(=O)c2c(cn[nH]1)cccn2
• Canonical SMILES: O=c1[nH]ncc2c1nccc2
• InChI: InChI=1S/C7H5N3O/c11-7-6-5(4-9-10-7)2-1-3-8-6/h1-4H,(H,10,11)
• InChIKey: SFNYPXFZPRSDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H,8H-pyrido[2,3-d]pyridazin-8-one
• IUPAC Traditional name: 7H-pyrido[2,3-d]pyridazin-8-one
• Synonyms: 7H,8H-pyrido[2,3-d]pyridazin-8-one

Database IDs

• MDL Number: MFCD18253740
• PubChem SID: 164332831
• PubChem CID: 15258783

CALCULATED PROPERTIES

• Acid pKa: 9.974305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1580518
• LogD (pH = 7.4): 0.15704292
• Log P: 0.15806682
• Molar Refractivity: 39.6486 cm^3
• Polarizability: 14.135987 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): -1.243

Product Information

• Purity: 95%