5-(2-aminophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 283525
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(oc(cc1)COc1c(N)cccc1)C(=O)O
• Canonical SMILES: Nc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H11NO4/c13-9-3-1-2-4-10(9)16-7-8-5-6-11(17-8)12(14)15/h1-6H,7,13H2,(H,14,15)
• InChIKey: QMQQYVJXLOSFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-aminophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(2-aminophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD15976266
• PubChem SID: 180669056
• PubChem CID: 50896657

CALCULATED PROPERTIES

• Acid pKa: 2.9768252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9186873
• LogD (pH = 7.4): -2.0919547
• Log P: 0.19587125
• Molar Refractivity: 61.3588 cm^3
• Polarizability: 22.83124 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%