2-(1,2-dihydroxypropan-2-yl)-1-benzofuran-5-carboxylic acid

• ChemBase ID: 305308
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c1c(cc2c(c1)oc(c2)C(C)(O)CO)C(=O)O
• Canonical SMILES: OCC(c1cc2c(o1)ccc(c2)C(=O)O)(O)C
• InChI: InChI=1S/C12H12O5/c1-12(16,6-13)10-5-8-4-7(11(14)15)2-3-9(8)17-10/h2-5,13,16H,6H2,1H3,(H,14,15)
• InChIKey: FCEZROMVIIYUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-dihydroxypropan-2-yl)-1-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 2-(1,2-dihydroxypropan-2-yl)-1-benzofuran-5-carboxylic acid
• Synonyms: BBP01763

CALCULATED PROPERTIES

• Acid pKa: 3.6285455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2749678
• LogD (pH = 7.4): -2.740022
• Log P: 0.5928452
• Molar Refractivity: 59.4494 cm^3
• Polarizability: 23.819168 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder