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

• ChemBase ID: 114689
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)O)cc2)c1ccccc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C17H12O5/c18-16(19)10-21-12-6-7-13-15(8-12)22-9-14(17(13)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19)
• InChIKey: AGGJQSYPGCJGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(4-oxo-3-phenylchromen-7-yl)oxy]acetic acid
• Synonyms: [(4-Oxo-3-phenyl-4H-chromen-7-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD02331584
• PubChem SID: 162099663
• PubChem CID: 15122627

CALCULATED PROPERTIES

• Acid pKa: 2.8778946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08541922
• LogD (pH = 7.4): -0.8295331
• Log P: 2.6578803
• Molar Refractivity: 78.288 cm^3
• Polarizability: 30.156506 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.265

Product Information

• Purity: 95+%