2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid

• ChemBase ID: 59612
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)O)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)O)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C15H16O5/c1-7-5-11(19-10(4)14(16)17)13-8(2)9(3)15(18)20-12(13)6-7/h5-6,10H,1-4H3,(H,16,17)
• InChIKey: KAZIEQWMUFVXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanoic acid
• Synonyms: 2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid; 2-[(3,4,7-Trimethyl-2-oxo-2H-chromen-5-yl)oxy]-propanoic acid

Database IDs

• CAS Number: 853892-40-7
• MDL Number: MFCD05863718
• PubChem SID: 162064375
• PubChem CID: 3300418

CALCULATED PROPERTIES

• Acid pKa: 3.4852207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87492347
• LogD (pH = 7.4): -0.49894434
• Log P: 2.8808024
• Molar Refractivity: 72.2706 cm^3
• Polarizability: 27.898935 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false