2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 311475
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)O)cc2)C)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C13H12O5/c1-7-8(2)13(16)18-11-5-9(3-4-10(7)11)17-6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: JMGNOTZDXBJUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

Database IDs

• CAS Number: 35679-93-7
• MDL Number: MFCD01880926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.558968
• LogD (pH = 7.4): -1.6607624
• Log P: 1.7986168
• Molar Refractivity: 62.7355 cm^3
• Polarizability: 24.310085 Å^3
• Polar Surface Area: 72.83 Å^2