2-(5-methylfuran-2-yl)azepane

• ChemBase ID: 276882
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(oc(cc1)C)C1NCCCCC1
• Canonical SMILES: Cc1ccc(o1)C1CCCCCN1
• InChI: InChI=1S/C11H17NO/c1-9-6-7-11(13-9)10-5-3-2-4-8-12-10/h6-7,10,12H,2-5,8H2,1H3
• InChIKey: QGDVTEBOBGTUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)azepane
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)azepane
• Synonyms: 2-(5-methylfuran-2-yl)azepane

Database IDs

• MDL Number: MFCD19382323
• PubChem SID: 164332792
• PubChem CID: 53619937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.82803816
• LogD (pH = 7.4): 0.7253037
• Log P: 2.1461046
• Molar Refractivity: 53.2598 cm^3
• Polarizability: 20.802267 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.727

Product Information

• Purity: 95%