2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 59694
• Molecular Formular: C14H13NO6
• Molecular Mass: 291.25612
• Monoisotopic Mass: 291.07428714
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)O
• InChI: InChI=1S/C14H13NO6/c1-8-4-14(19)21-11-5-9(2-3-10(8)11)20-7-12(16)15-6-13(17)18/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
• InChIKey: UVCYYTDPGVNBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC Traditional name: {2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}acetic acid
• Synonyms: N-{[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-acetyl}glycine

Database IDs

• MDL Number: MFCD00593074
• PubChem SID: 162064457
• PubChem CID: 728598

CALCULATED PROPERTIES

• Acid pKa: 3.059264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1104896
• LogD (pH = 7.4): -3.169337
• Log P: 0.29778302
• Molar Refractivity: 71.1819 cm^3
• Polarizability: 27.432055 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds