2-(5-ethylfuran-2-yl)azepane

• ChemBase ID: 276881
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(oc(cc1)CC)C1NCCCCC1
• Canonical SMILES: CCc1ccc(o1)C1CCCCCN1
• InChI: InChI=1S/C12H19NO/c1-2-10-7-8-12(14-10)11-6-4-3-5-9-13-11/h7-8,11,13H,2-6,9H2,1H3
• InChIKey: MBILJSJRGXSZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982356
• PubChem SID: 164332791
• PubChem CID: 53621883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30197573
• LogD (pH = 7.4): 1.2550844
• Log P: 2.6686268
• Molar Refractivity: 57.7838 cm^3
• Polarizability: 22.645784 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.256

Product Information

• Purity: 95%