3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase ID: 59751
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C15H16O5/c1-8-10-4-6-12(19-3)9(2)14(10)20-15(18)11(8)5-7-13(16)17/h4,6H,5,7H2,1-3H3,(H,16,17)
• InChIKey: HBQUXVLMABKFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoic acid
• Synonyms: 3-(7-Methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-propanoic acid

Database IDs

• MDL Number: MFCD03848124
• PubChem SID: 162064514
• PubChem CID: 907636

CALCULATED PROPERTIES

• Acid pKa: 3.8014243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7021305
• LogD (pH = 7.4): -0.8587775
• Log P: 2.4029503
• Molar Refractivity: 72.5595 cm^3
• Polarizability: 27.899574 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds