4-(1H-imidazol-2-yl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 263635
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(c2ncc[nH]2)c(=O)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1ncc[nH]1
• InChI: InChI=1S/C8H8N4O/c1-5-4-6(8(13)12-11-5)7-9-2-3-10-7/h2-4H,1H3,(H,9,10)(H,12,13)
• InChIKey: HMGTWWSRRNXXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-6-methyl-2H-pyridazin-3-one
• Synonyms: 4-(1H-imidazol-2-yl)-6-methyl-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD13196138
• PubChem SID: 164319545
• PubChem CID: 45792387

CALCULATED PROPERTIES

• Acid pKa: 9.64682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37421575
• LogD (pH = 7.4): -0.3721265
• Log P: -0.36973494
• Molar Refractivity: 47.3215 cm^3
• Polarizability: 17.420444 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.566

Product Information

• Purity: 95%