6-(furan-2-ylformamido)hexanoic acid

• ChemBase ID: 11021
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1cc(oc1)C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1ccco1
• InChI: InChI=1S/C11H15NO4/c13-10(14)6-2-1-3-7-12-11(15)9-5-4-8-16-9/h4-5,8H,1-3,6-7H2,(H,12,15)(H,13,14)
• InChIKey: WGPWPHSXUBPXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-ylformamido)hexanoic acid
• IUPAC Traditional name: 6-(furan-2-ylformamido)hexanoic acid
• Synonyms: 6-[(Furan-2-carbonyl)amino]hexanoic acid

Database IDs

• MDL Number: MFCD00569191
• PubChem SID: 160974328
• PubChem CID: 1903848

CALCULATED PROPERTIES

• Acid pKa: 4.3986974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13218173
• LogD (pH = 7.4): -1.8884029
• Log P: 1.0006034
• Molar Refractivity: 57.165 cm^3
• Polarizability: 21.692768 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false