3-[(6-methylpyridazin-3-yl)amino]benzoic acid

• ChemBase ID: 276335
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: n1nc(ccc1Nc1cc(C(=O)O)ccc1)C
• Canonical SMILES: Cc1ccc(nn1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H11N3O2/c1-8-5-6-11(15-14-8)13-10-4-2-3-9(7-10)12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)
• InChIKey: JBVMDCVLYMARJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methylpyridazin-3-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(6-methylpyridazin-3-yl)amino]benzoic acid
• Synonyms: 3-[(6-methylpyridazin-3-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD13342559
• PubChem SID: 164332245
• PubChem CID: 54594139

CALCULATED PROPERTIES

• Acid pKa: 4.787487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.76461166
• LogD (pH = 7.4): -1.0043567
• Log P: 1.3238374
• Molar Refractivity: 64.4118 cm^3
• Polarizability: 23.380264 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%