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

• ChemBase ID: 233214
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1(N=C(C(=O)O)CCC1=O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1N1N=C(CCC1=O)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8-3-4-9(2)11(7-8)15-12(16)6-5-10(14-15)13(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
• InChIKey: LJNTYZHNCGYZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04633153
• PubChem SID: 164289124
• PubChem CID: 4983517

CALCULATED PROPERTIES

• Acid pKa: 3.0660882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04378805
• LogD (pH = 7.4): -1.0204291
• Log P: 2.445772
• Molar Refractivity: 65.919 cm^3
• Polarizability: 24.800993 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%