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

• ChemBase ID: 59728
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)O)cc(c2)C
• InChI: InChI=1S/C14H14O5/c1-3-9-6-13(17)19-11-5-8(2)4-10(14(9)11)18-7-12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)
• InChIKey: LSDRJPDAOALNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690681-33-5
• MDL Number: MFCD03713023
• PubChem SID: 162064491
• PubChem CID: 934436

CALCULATED PROPERTIES

• Acid pKa: 3.4478858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31934002
• LogD (pH = 7.4): -1.0292486
• Log P: 2.3610563
• Molar Refractivity: 68.0206 cm^3
• Polarizability: 26.06807 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