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

• ChemBase ID: 311254
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCCC)C(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2)C(=O)O
• InChI: InChI=1S/C13H12O5/c1-2-5-17-9-4-3-8-6-10(12(14)15)13(16)18-11(8)7-9/h3-4,6-7H,2,5H2,1H3,(H,14,15)
• InChIKey: SSTDMTGGXAZVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-7-propoxy-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-7-propoxychromene-3-carboxylic acid
• Synonyms: 2-oxo-7-propoxy-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 6093-74-9
• MDL Number: MFCD08691746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45975906
• LogD (pH = 7.4): -1.3929805
• Log P: 2.0922618
• Molar Refractivity: 63.3587 cm^3
• Polarizability: 24.309818 Å^3
• Polar Surface Area: 72.83 Å^2