5-(naphthalen-1-yl)furan-2-carboxylic acid

• ChemBase ID: 244542
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: c1(oc(cc1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1ccc(o1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H10O3/c16-15(17)14-9-8-13(18-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)
• InChIKey: OXUIISRQQRIEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(naphthalen-1-yl)furan-2-carboxylic acid
• Synonyms: 5-(naphthalen-1-yl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD00193743
• PubChem SID: 164300452
• PubChem CID: 43332928

CALCULATED PROPERTIES

• Acid pKa: 3.1365218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9110909
• LogD (pH = 7.4): -0.20817868
• Log P: 3.2477787
• Molar Refractivity: 67.169 cm^3
• Polarizability: 28.03352 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.333

Product Information

• Purity: 95%