2-(azepan-2-yl)-1-(furan-2-yl)ethan-1-ol

• ChemBase ID: 237830
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(C(CC2NCCCCC2)O)occc1
• Canonical SMILES: OC(c1ccco1)CC1CCCCCN1
• InChI: InChI=1S/C12H19NO2/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10/h4,6,8,10-11,13-14H,1-3,5,7,9H2
• InChIKey: LXUYRRUCGIREKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-2-yl)-1-(furan-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(azepan-2-yl)-1-(furan-2-yl)ethanol
• Synonyms: 2-(azepan-2-yl)-1-(furan-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD22375277
• PubChem SID: 164293740
• PubChem CID: 71756019

CALCULATED PROPERTIES

• Acid pKa: 13.373894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8386145
• LogD (pH = 7.4): -1.0786287
• Log P: 1.376168
• Molar Refractivity: 58.938 cm^3
• Polarizability: 23.335264 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%