4-(6-methoxypyridazin-3-yl)benzoic acid

• ChemBase ID: 180328
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: C(=O)(c1ccc(cc1)c1ccc(nn1)OC)O
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10N2O3/c1-17-11-7-6-10(13-14-11)8-2-4-9(5-3-8)12(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: VNZFOYFVDMNGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridazin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(6-methoxypyridazin-3-yl)benzoic acid
• Synonyms: 4-(6-Methoxypyridazin-3-yl)benzoic acid

Database IDs

• CAS Number: 281232-88-0
• PubChem SID: 164236238
• PubChem CID: 11356667

CALCULATED PROPERTIES

• Acid pKa: 3.900966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29817638
• LogD (pH = 7.4): -1.3100046
• Log P: 1.9032483
• Molar Refractivity: 62.5615 cm^3
• Polarizability: 24.340647 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true