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

• ChemBase ID: 262444
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(c2nc(cs2)C)c(=O)[nH]nc(c1)C
• Canonical SMILES: Cc1csc(n1)c1cc(C)n[nH]c1=O
• InChI: InChI=1S/C9H9N3OS/c1-5-3-7(8(13)12-11-5)9-10-6(2)4-14-9/h3-4H,1-2H3,(H,12,13)
• InChIKey: IYHYVHLPMRUFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913163
• PubChem SID: 164318354
• PubChem CID: 45792071

CALCULATED PROPERTIES

• Acid pKa: 10.511951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53889364
• LogD (pH = 7.4): 0.5386008
• Log P: 0.538898
• Molar Refractivity: 54.1666 cm^3
• Polarizability: 20.16084 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%