1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 279686
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: N1(N=C(C(=O)O)CCC1=O)c1nc(cc(n1)C)C
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C11H12N4O3/c1-6-5-7(2)13-11(12-6)15-9(16)4-3-8(14-15)10(17)18/h5H,3-4H2,1-2H3,(H,17,18)
• InChIKey: TVKQBUMGOLIVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(4,6-dimethylpyrimidin-2-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444771
• PubChem SID: 164335596
• PubChem CID: 16228209

CALCULATED PROPERTIES

• Acid pKa: 2.4347668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.501723
• LogD (pH = 7.4): -3.0769491
• Log P: 0.43694508
• Molar Refractivity: 61.6299 cm^3
• Polarizability: 23.121107 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.138

Product Information

• Purity: 95%