2-(5-bromothiophen-2-yl)azepane hydrochloride

• ChemBase ID: 163067
• Molecular Formular: C10H15BrClNS
• Molecular Mass: 296.6548
• Monoisotopic Mass: 294.97971017
• SMILES: C1CCCNC(C1)c1ccc(s1)Br.Cl
• Canonical SMILES: Brc1ccc(s1)C1CCCCCN1.Cl
• InChI: InChI=1S/C10H14BrNS.ClH/c11-10-6-5-9(13-10)8-4-2-1-3-7-12-8;/h5-6,8,12H,1-4,7H2;1H
• InChIKey: RXAGNZYZXLPBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)azepane hydrochloride
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)azepane hydrochloride
• Synonyms: 2-(5-Bromo-2-thienyl)hexahydro-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162257202
• PubChem CID: 71314289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.60100335
• LogD (pH = 7.4): 1.8610605
• Log P: 3.7339265
• Molar Refractivity: 59.3918 cm^3
• Polarizability: 23.638056 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B688155

A 2-heteroaryl substituted hexahydro azepine derivative.