2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 119434
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C13H12O5/c1-2-8-5-13(16)18-11-6-9(3-4-10(8)11)17-7-12(14)15/h3-6H,2,7H2,1H3,(H,14,15)
• InChIKey: IXQLKTMNNSRLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 314742-22-8
• MDL Number: MFCD02080201
• PubChem SID: 162108063
• PubChem CID: 764891

CALCULATED PROPERTIES

• Acid pKa: 3.1152344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50885934
• LogD (pH = 7.4): -1.6115692
• Log P: 1.8476349
• Molar Refractivity: 62.9794 cm^3
• Polarizability: 24.3102 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds