3-{[6-(4-methylphenyl)pyridazin-3-yl]amino}benzoic acid

• ChemBase ID: 35763
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n1nc(Nc2cc(C(=O)O)ccc2)ccc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(nn1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O2/c1-12-5-7-13(8-6-12)16-9-10-17(21-20-16)19-15-4-2-3-14(11-15)18(22)23/h2-11H,1H3,(H,19,21)(H,22,23)
• InChIKey: ILPKJCCKFNAVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(4-methylphenyl)pyridazin-3-yl]amino}benzoic acid
• IUPAC Traditional name: 3-{[6-(4-methylphenyl)pyridazin-3-yl]amino}benzoic acid
• Synonyms: 3-{[6-(4-Methylphenyl)pyridazin-3-yl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD12027389
• PubChem SID: 160999070
• PubChem CID: 25219804

CALCULATED PROPERTIES

• Acid pKa: 4.7468977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1869333
• LogD (pH = 7.4): 1.410664
• Log P: 4.0142665
• Molar Refractivity: 89.6257 cm^3
• Polarizability: 34.317028 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false