2-[(2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 180969
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C11H8O5/c12-10(13)6-15-8-3-1-7-2-4-11(14)16-9(7)5-8/h1-5H,6H2,(H,12,13)
• InChIKey: YENBPUAYKYLKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: [(2-oxo-2H-chromen-7-yl)oxy]acetic acid

Database IDs

• CAS Number: 126424-85-9
• MDL Number: MFCD00695616
• PubChem SID: 164236879
• PubChem CID: 875164

CALCULATED PROPERTIES

• Acid pKa: 3.0838878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2818767
• LogD (pH = 7.4): -2.3600733
• Log P: 1.1036717
• Molar Refractivity: 54.0964 cm^3
• Polarizability: 20.659185 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.034

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds