2-[(3-oxo-2,3-dihydro-1-benzofuran-6-yl)oxy]propanoic acid

• ChemBase ID: 279560
• Molecular Formular: C11H10O5
• Molecular Mass: 222.1941
• Monoisotopic Mass: 222.05282342
• SMILES: c12c(OCC1=O)cc(OC(C(=O)O)C)cc2
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)OCC2=O)C
• InChI: InChI=1S/C11H10O5/c1-6(11(13)14)16-7-2-3-8-9(12)5-15-10(8)4-7/h2-4,6H,5H2,1H3,(H,13,14)
• InChIKey: QMVKMJZYVYLSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-oxo-2,3-dihydro-1-benzofuran-6-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(3-oxo-2H-1-benzofuran-6-yl)oxy]propanoic acid
• Synonyms: 2-[(3-oxo-2,3-dihydro-1-benzofuran-6-yl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD08444527
• PubChem SID: 164335470
• PubChem CID: 16228012

CALCULATED PROPERTIES

• Acid pKa: 2.9656446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5307896
• LogD (pH = 7.4): -2.5626752
• Log P: 0.9636274
• Molar Refractivity: 53.4066 cm^3
• Polarizability: 20.827925 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%