1-(3-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 42326
• Molecular Formular: C11H7ClN2O4
• Molecular Mass: 266.63728
• Monoisotopic Mass: 266.00943439
• SMILES: n1n(c(=O)cc(c1C(=O)O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C11H7ClN2O4/c12-6-2-1-3-7(4-6)14-9(16)5-8(15)10(13-14)11(17)18/h1-5,15H,(H,17,18)
• InChIKey: NBKODCRTQQFYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(3-Chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid

Database IDs

• CAS Number: 339029-56-0
• MDL Number: MFCD00141204
• PubChem SID: 162047089
• PubChem CID: 54678799

CALCULATED PROPERTIES

• Acid pKa: 2.2616718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2148951
• LogD (pH = 7.4): -2.7025561
• Log P: 1.9015514
• Molar Refractivity: 63.6788 cm^3
• Polarizability: 23.663488 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273 °C; 271-273°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%