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

• ChemBase ID: 59676
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)O)C)cc2)C)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C14H14O5/c1-7-8(2)14(17)19-12-6-10(4-5-11(7)12)18-9(3)13(15)16/h4-6,9H,1-3H3,(H,15,16)
• InChIKey: HMPAASQVCHUFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35679-94-8
• MDL Number: MFCD02058289
• PubChem SID: 162064439
• PubChem CID: 363671

CALCULATED PROPERTIES

• Acid pKa: 3.1737924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06550847
• LogD (pH = 7.4): -1.0825588
• Log P: 2.367381
• Molar Refractivity: 67.2294 cm^3
• Polarizability: 26.139566 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