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

• ChemBase ID: 252961
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1cc(c(cc1)C)Cl
• Canonical SMILES: O=C1CCC(=NN1c1ccc(c(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C12H11ClN2O3/c1-7-2-3-8(6-9(7)13)15-11(16)5-4-10(14-15)12(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)
• InChIKey: ITQRUBZAMQULTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04631696
• PubChem SID: 164308871
• PubChem CID: 3579284

CALCULATED PROPERTIES

• Acid pKa: 2.7075229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18371068
• LogD (pH = 7.4): -0.9642233
• Log P: 2.536395
• Molar Refractivity: 65.6826 cm^3
• Polarizability: 24.975866 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%