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

• ChemBase ID: 34285
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: C1(=NN(C(=O)CC1)c1ccc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C12H10N2O5/c15-10-6-5-9(12(18)19)13-14(10)8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,16,17)(H,18,19)
• InChIKey: INNQQCCOUAHVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carboxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-carboxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(4-Carboxyphenyl)-6-oxo-1,4,5,6-tetra-hydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08457311
• PubChem SID: 160997592
• PubChem CID: 25219455

CALCULATED PROPERTIES

• Acid pKa: 2.2642646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4889545
• LogD (pH = 7.4): -5.603556
• Log P: 1.076512
• Molar Refractivity: 63.0928 cm^3
• Polarizability: 23.737514 Å^3
• Polar Surface Area: 107.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false