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

• ChemBase ID: 235688
• Molecular Formular: C12H19NOS
• Molecular Mass: 225.35036
• Monoisotopic Mass: 225.11873523
• SMILES: c1(sccc1)C(CC1NCCCCC1)O
• Canonical SMILES: OC(c1cccs1)CC1CCCCCN1
• InChI: InChI=1S/C12H19NOS/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: QWXLNLHPFKERAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196433
• PubChem SID: 164291598
• PubChem CID: 71755564

CALCULATED PROPERTIES

• Acid pKa: 14.006613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9882694
• LogD (pH = 7.4): -0.2585312
• Log P: 2.2288027
• Molar Refractivity: 63.437 cm^3
• Polarizability: 25.123592 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%