4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 254434
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: c1(c2sc(c(n2)C)C(=O)O)c(=O)n(nc(c1C)C)C
• Canonical SMILES: OC(=O)c1sc(nc1C)c1c(C)c(C)nn(c1=O)C
• InChI: InChI=1S/C12H13N3O3S/c1-5-6(2)14-15(4)11(16)8(5)10-13-7(3)9(19-10)12(17)18/h1-4H3,(H,17,18)
• InChIKey: IABJIKOAFMMHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2,5,6-trimethyl-3-oxo-2,3-dihydropyridazin-4-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09863274
• PubChem SID: 164310344
• PubChem CID: 28818803

CALCULATED PROPERTIES

• Acid pKa: 3.046835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4715693
• LogD (pH = 7.4): -2.5206158
• Log P: 0.9481469
• Molar Refractivity: 70.4607 cm^3
• Polarizability: 26.274311 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%