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

• ChemBase ID: 35757
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n1nc(Nc2cc(C(=O)O)ccc2)ccc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(nn1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O2/c1-12-4-2-5-13(10-12)16-8-9-17(21-20-16)19-15-7-3-6-14(11-15)18(22)23/h2-11H,1H3,(H,19,21)(H,22,23)
• InChIKey: JKFUJGXOGBUTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027383
• PubChem SID: 160999064
• PubChem CID: 25219798

CALCULATED PROPERTIES

• Acid pKa: 4.74649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.187003
• LogD (pH = 7.4): 1.410663
• Log P: 4.0142665
• Molar Refractivity: 89.6257 cm^3
• Polarizability: 34.318016 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