5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 76725
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: o1c(c(cc1c1cc2c(cc1)OCCO2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(oc1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H12O5/c1-8-10(14(15)16)7-12(19-8)9-2-3-11-13(6-9)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3,(H,15,16)
• InChIKey: IQPSSJPXQJHQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furoic acid

Database IDs

• MDL Number: MFCD04114006
• PubChem SID: 162041628
• PubChem CID: 900795

CALCULATED PROPERTIES

• Acid pKa: 4.127096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6630852
• LogD (pH = 7.4): -1.0307161
• Log P: 2.0509946
• Molar Refractivity: 66.9484 cm^3
• Polarizability: 26.563929 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant