3-(4-ethoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

• ChemBase ID: 35807
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: n1n(c(=O)c2c(c1C(=O)O)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1nc(C(=O)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H14N2O4/c1-2-23-12-9-7-11(8-10-12)19-16(20)14-6-4-3-5-13(14)15(18-19)17(21)22/h3-10H,2H2,1H3,(H,21,22)
• InChIKey: VZBKIXDHESVGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-4-oxophthalazine-1-carboxylic acid
• Synonyms: 3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid

Database IDs

• MDL Number: MFCD03030484
• PubChem SID: 160999114
• PubChem CID: 3354786

CALCULATED PROPERTIES

• Acid pKa: 2.098798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2843596
• LogD (pH = 7.4): -0.6467858
• Log P: 2.8753994
• Molar Refractivity: 83.6773 cm^3
• Polarizability: 31.484959 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