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

• ChemBase ID: 59974
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)O)C)C
• Canonical SMILES: OC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C14H14O5/c1-7-4-10(18-6-12(15)16)13-8(2)9(3)14(17)19-11(13)5-7/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: VGLWJBIDSXQEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 853892-41-8
• MDL Number: MFCD05863720
• PubChem SID: 162064737
• PubChem CID: 3775013

CALCULATED PROPERTIES

• Acid pKa: 3.4467466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26922956
• LogD (pH = 7.4): -1.0785787
• Log P: 2.3120382
• Molar Refractivity: 67.7767 cm^3
• Polarizability: 26.067955 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