2-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase ID: 59742
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(nc(ccc1=O)c1cc(OC)ccc1)CC(=O)O
• Canonical SMILES: COc1cccc(c1)c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-19-10-4-2-3-9(7-10)11-5-6-12(16)15(14-11)8-13(17)18/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: AVQZBLHUXSBFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetic acid
• Synonyms: 2-(3-(3-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetic acid; [3-(3-Methoxyphenyl)-6-oxopyridazin-1(6H)-yl]-acetic acid

Database IDs

• MDL Number: MFCD16090097
• PubChem SID: 162064505
• PubChem CID: 49651952

CALCULATED PROPERTIES

• Acid pKa: 3.2669435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3103076
• LogD (pH = 7.4): -2.5290244
• Log P: 0.9038707
• Molar Refractivity: 68.1479 cm^3
• Polarizability: 25.423065 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false