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

• ChemBase ID: 257612
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O3/c12-7-1-3-8(4-2-7)14-10(15)6-5-9(13-14)11(16)17/h1-4H,5-6H2,(H,16,17)
• InChIKey: RIWSEKKEBZUIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047271
• PubChem SID: 164313522
• PubChem CID: 16774861

CALCULATED PROPERTIES

• Acid pKa: 2.554915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8221003
• LogD (pH = 7.4): -1.4859945
• Log P: 2.0229738
• Molar Refractivity: 60.6414 cm^3
• Polarizability: 23.22476 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%