2-[3-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase ID: 124254
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: n1(nc(ccc1=O)c1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1OC)c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C14H14N2O5/c1-20-11-5-3-9(7-12(11)21-2)10-4-6-13(17)16(15-10)8-14(18)19/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: ZXEJRJJZHPQWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetic acid
• Synonyms: 2-(3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

Database IDs

• PubChem SID: 162218607
• PubChem CID: 49652000

CALCULATED PROPERTIES

• Acid pKa: 2.9966736
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7194097
• LogD (pH = 7.4): -2.7287862
• Log P: 0.7461994
• Molar Refractivity: 74.6111 cm^3
• Polarizability: 27.974163 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds