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

• ChemBase ID: 113543
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1(c2c3c(ccc2oc1)cccc3)CC(=O)O
• Canonical SMILES: OC(=O)Cc1coc2c1c1ccccc1cc2
• InChI: InChI=1S/C14H10O3/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
• InChIKey: XPQWIAKMWGZBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92262-75-4
• MDL Number: MFCD03715646
• PubChem SID: 162098426
• PubChem CID: 1315810

CALCULATED PROPERTIES

• Acid pKa: 4.9485807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1011102
• LogD (pH = 7.4): 0.34149137
• Log P: 2.7595942
• Molar Refractivity: 62.6569 cm^3
• Polarizability: 26.436543 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
• Partition Coefficient: 2.237
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%; 95+%