2-(azepan-2-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 235480
• Molecular Formular: C12H18ClNOS
• Molecular Mass: 259.79542
• Monoisotopic Mass: 259.07976288
• SMILES: c1(C(=O)CC2NCCCCC2)sccc1.Cl
• Canonical SMILES: O=C(c1cccs1)CC1CCCCCN1.Cl
• InChI: InChI=1S/C12H17NOS.ClH/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10;/h4,6,8,10,13H,1-3,5,7,9H2;1H
• InChIKey: VLBDSFLOXNHQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-2-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(azepan-2-yl)-1-(thiophen-2-yl)ethanone hydrochloride
• Synonyms: 2-(azepan-2-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22196400
• PubChem SID: 164291390
• PubChem CID: 71755523

CALCULATED PROPERTIES

• Acid pKa: 14.884872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6564618
• LogD (pH = 7.4): 0.2538889
• Log P: 2.5439398
• Molar Refractivity: 62.5976 cm^3
• Polarizability: 24.575178 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.805

Product Information

• Purity: 95%