5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 71772
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: o1c(ccc1C(=O)O)COc1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H14O4/c16-15(17)14-7-6-13(19-14)9-18-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,16,17)
• InChIKey: BQKLXOGKDTYPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2,3-Dihydro-1H-inden-5-yloxy)-methyl]-2-furoic acid

Database IDs

• PubChem SID: 162103737
• PubChem CID: 725874

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8264029
• LogD (pH = 7.4): -0.27406785
• Log P: 3.1855638
• Molar Refractivity: 69.5396 cm^3
• Polarizability: 26.29968 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT