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

• ChemBase ID: 35758
• Molecular Formular: C17H12FN3O2
• Molecular Mass: 309.2944832
• Monoisotopic Mass: 309.09135486
• SMILES: n1nc(Nc2ccc(C(=O)O)cc2)ccc1c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(nn1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H12FN3O2/c18-13-3-1-2-12(10-13)15-8-9-16(21-20-15)19-14-6-4-11(5-7-14)17(22)23/h1-10H,(H,19,21)(H,22,23)
• InChIKey: XEMMIWLDOUMUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027384
• PubChem SID: 160999065
• PubChem CID: 25219799

CALCULATED PROPERTIES

• Acid pKa: 4.61693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7034516
• LogD (pH = 7.4): 0.92755204
• Log P: 3.6435473
• Molar Refractivity: 84.8009 cm^3
• Polarizability: 32.198715 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