2-(furan-2-yl)azepane

• ChemBase ID: 277150
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(occc1)C1NCCCCC1
• Canonical SMILES: C1CCNC(CC1)c1ccco1
• InChI: InChI=1S/C10H15NO/c1-2-5-9(11-7-3-1)10-6-4-8-12-10/h4,6,8-9,11H,1-3,5,7H2
• InChIKey: KEXPGFWECJUYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)azepane
• IUPAC Traditional name: 2-(furan-2-yl)azepane
• Synonyms: 2-(2-furyl)azepane; 2-(furan-2-yl)azepane

Database IDs

• CAS Number: 383129-07-5
• MDL Number: MFCD02663713
• PubChem SID: 164333060
• PubChem CID: 4714989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.001023
• LogD (pH = 7.4): 0.5785807
• Log P: 1.9465431
• Molar Refractivity: 48.1101 cm^3
• Polarizability: 19.035568 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%