2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 59671
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H14O5/c1-7-8(2)14(17)19-13-9(3)11(5-4-10(7)13)18-6-12(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: JTLUACXHNIEFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: 2-((3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid; [(3,4,8-Trimethyl-2-oxo-2H-chromen-7-yl)oxy]-acetic acid

Database IDs

• MDL Number: MFCD00705985
• PubChem SID: 162064434
• PubChem CID: 854917

CALCULATED PROPERTIES

• Acid pKa: 3.2669625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09787796
• LogD (pH = 7.4): -1.120853
• Log P: 2.3120382
• Molar Refractivity: 67.7767 cm^3
• Polarizability: 26.067892 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds