7-ethoxy-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 311247
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C12H10O5/c1-2-16-8-4-3-7-5-9(11(13)14)12(15)17-10(7)6-8/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: YDYPFONHKLFGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 7-ethoxy-2-oxochromene-3-carboxylic acid
• Synonyms: 7-ethoxy-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 79065-74-0
• MDL Number: MFCD08691745

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9821718
• LogD (pH = 7.4): -1.915491
• Log P: 1.5697393
• Molar Refractivity: 58.8347 cm^3
• Polarizability: 22.482483 Å^3
• Polar Surface Area: 72.83 Å^2