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

• ChemBase ID: 262777
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1(c2n(ccn2)C)c(=O)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1nccn1C
• InChI: InChI=1S/C9H10N4O/c1-6-5-7(9(14)12-11-6)8-10-3-4-13(8)2/h3-5H,1-2H3,(H,12,14)
• InChIKey: CJWSXSNSOVIPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195878
• PubChem SID: 164318687
• PubChem CID: 45792158

CALCULATED PROPERTIES

• Acid pKa: 10.501662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14931591
• LogD (pH = 7.4): -0.14640437
• Log P: -0.14605889
• Molar Refractivity: 52.2182 cm^3
• Polarizability: 19.17418 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.567

Product Information

• Purity: 95%