4-(pyridazin-3-yl)benzoic acid

• ChemBase ID: 78842
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1c(cccn1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cccnn1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-5-3-8(4-6-9)10-2-1-7-12-13-10/h1-7H,(H,14,15)
• InChIKey: FJBBZZOMNVFEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridazin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(pyridazin-3-yl)benzoic acid
• Synonyms: 4-Pyridazin-3-ylbenzoic acid

Database IDs

• CAS Number: 216060-22-9
• MDL Number: MFCD08669900
• PubChem SID: 162043605
• PubChem CID: 18182561

CALCULATED PROPERTIES

• Acid pKa: 3.899161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14961508
• LogD (pH = 7.4): -1.7525363
• Log P: 1.3510824
• Molar Refractivity: 55.7848 cm^3
• Polarizability: 21.817974 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true