2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 59845
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C17H12O6/c18-12-6-11(22-9-16(20)21)7-15-17(12)13(19)8-14(23-15)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,20,21)
• InChIKey: WURHNPAXJPIXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetic acid
• Synonyms: [(5-Hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-acetic acid

Database IDs

• MDL Number: MFCD00708020
• PubChem SID: 162064608
• PubChem CID: 5420883

CALCULATED PROPERTIES

• Acid pKa: 2.7175643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.077860445
• LogD (pH = 7.4): -0.8944409
• Log P: 2.634132
• Molar Refractivity: 81.4999 cm^3
• Polarizability: 30.795593 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds