2-{naphtho[2,1-b]furan-2-yl}acetic acid

• ChemBase ID: 242186
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c12c(oc(c1)CC(=O)O)ccc1c2cccc1
• Canonical SMILES: OC(=O)Cc1oc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C14H10O3/c15-14(16)8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)17-10/h1-7H,8H2,(H,15,16)
• InChIKey: BLXGYVVRBNUSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{naphtho[2,1-b]furan-2-yl}acetic acid
• IUPAC Traditional name: naphtho[2,1-b]furan-2-ylacetic acid
• Synonyms: 2-{naphtho[2,1-b]furan-2-yl}acetic acid

Database IDs

• MDL Number: MFCD19238345
• PubChem SID: 164298096
• PubChem CID: 71683826

CALCULATED PROPERTIES

• Acid pKa: 4.9219213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0001888
• LogD (pH = 7.4): 0.23703903
• Log P: 2.6795955
• Molar Refractivity: 62.5344 cm^3
• Polarizability: 26.436604 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%