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

• ChemBase ID: 119436
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)
• InChIKey: UDYRIQUHULSYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107592
• PubChem CID: 2787139

CALCULATED PROPERTIES

• Acid pKa: 3.2578158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25097936
• LogD (pH = 7.4): -1.4628689
• Log P: 1.9718305
• Molar Refractivity: 62.8723 cm^3
• Polarizability: 24.310194 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds