6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 114863
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1ccccc1
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-10-7-6-9(11(15)16)12-13(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: YVKMCSMHVJNAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 6-oxo-1-phenyl-1,4,5,6-tetrahydropyridazine-3-carboxylic acid; 6-Oxo-1-phenyl-1,4,5,6-tetrahydro-pyridazine-3-carboxylic acid

Database IDs

• CAS Number: 33548-33-3
• MDL Number: MFCD03964671
• PubChem SID: 162099780
• PubChem CID: 1506927

CALCULATED PROPERTIES

• Acid pKa: 2.821109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2035598
• LogD (pH = 7.4): -2.073425
• Log P: 1.4189291
• Molar Refractivity: 55.8366 cm^3
• Polarizability: 21.287941 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Partition Coefficient: 1.097
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%; 95+%