2-{5H,6H,7H-indeno[5,6-b]furan-3-yl}acetic acid

• ChemBase ID: 232070
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(c2c(oc1)cc1c(c2)CCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1cc1CCCc1c2
• InChI: InChI=1S/C13H12O3/c14-13(15)6-10-7-16-12-5-9-3-1-2-8(9)4-11(10)12/h4-5,7H,1-3,6H2,(H,14,15)
• InChIKey: FFQRKQKXMFFTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H-indeno[5,6-b]furan-3-yl}acetic acid
• IUPAC Traditional name: 5H,6H,7H-indeno[5,6-b]furan-3-ylacetic acid
• Synonyms: (6,7-Dihydro-5H-1-oxa-s-indacen-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD04621692
• PubChem SID: 164287980
• PubChem CID: 2394017

CALCULATED PROPERTIES

• Acid pKa: 4.7542844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9610701
• LogD (pH = 7.4): 0.18445094
• Log P: 2.777803
• Molar Refractivity: 59.0879 cm^3
• Polarizability: 23.528095 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%