2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carboxylic acid

• ChemBase ID: 311264
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(C)C)C(=O)O
• Canonical SMILES: CC(Oc1ccc2c(c1)oc(=O)c(c2)C(=O)O)C
• InChI: InChI=1S/C13H12O5/c1-7(2)17-9-4-3-8-5-10(12(14)15)13(16)18-11(8)6-9/h3-7H,1-2H3,(H,14,15)
• InChIKey: IMPQYBJLUFVIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 7-isopropoxy-2-oxochromene-3-carboxylic acid
• Synonyms: 7-isopropoxy-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 914203-21-7
• MDL Number: MFCD08691747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6267557
• LogD (pH = 7.4): -1.5051485
• Log P: 1.9863144
• Molar Refractivity: 63.2535 cm^3
• Polarizability: 24.309683 Å^3
• Polar Surface Area: 72.83 Å^2