5-[(naphthalen-2-yloxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 233931
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(oc(cc1)COc1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H12O4/c17-16(18)15-8-7-14(20-15)10-19-13-6-5-11-3-1-2-4-12(11)9-13/h1-9H,10H2,(H,17,18)
• InChIKey: TZZKTURKDLWLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(naphthalen-2-yloxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(naphthalen-2-yloxy)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2-naphthyloxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD00512243
• PubChem SID: 164289841
• PubChem CID: 725875

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8081941
• LogD (pH = 7.4): -0.29227662
• Log P: 3.167355
• Molar Refractivity: 73.1086 cm^3
• Polarizability: 29.128803 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.922

Product Information

• Purity: 95%