1-(4-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 41675
• Molecular Formular: C11H7ClN2O3
• Molecular Mass: 250.63788
• Monoisotopic Mass: 250.01451977
• SMILES: n1c(c(=O)ccn1c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)n1ccc(=O)c(n1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O3/c12-7-1-3-8(4-2-7)14-6-5-9(15)10(13-14)11(16)17/h1-6H,(H,16,17)
• InChIKey: ALSMZXGESQGWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(4-Chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylic acid; 1-(4-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01871546
• PubChem SID: 162046438
• PubChem CID: 653448

CALCULATED PROPERTIES

• Acid pKa: 3.1201131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60088366
• LogD (pH = 7.4): -0.5056277
• Log P: 2.9528441
• Molar Refractivity: 72.0476 cm^3
• Polarizability: 22.983337 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 234 °C; 230-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%