2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid

• ChemBase ID: 59976
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)O)C
• InChI: InChI=1S/C15H16O5/c1-4-10-7-13(16)20-12-6-8(2)5-11(14(10)12)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)
• InChIKey: PPSGPOYIPZNDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]propanoic acid
• Synonyms: 2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid; 2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-propanoic acid; 2-((4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy)propanoic acid

Database IDs

• CAS Number: 843621-27-2
• MDL Number: MFCD03848272
• PubChem SID: 162064739
• PubChem CID: 663272

CALCULATED PROPERTIES

• Acid pKa: 3.4863071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9249856
• LogD (pH = 7.4): -0.4496091
• Log P: 2.9298205
• Molar Refractivity: 72.5145 cm^3
• Polarizability: 27.899052 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false