2-(thiophen-2-ylmethyl)azepane hydrochloride

• ChemBase ID: 169925
• Molecular Formular: C11H18ClNS
• Molecular Mass: 231.78532
• Monoisotopic Mass: 231.08484826
• SMILES: Cl.C1CCCNC(C1)Cc1cccs1
• Canonical SMILES: C1CCNC(CC1)Cc1cccs1.Cl
• InChI: InChI=1S/C11H17NS.ClH/c1-2-5-10(12-7-3-1)9-11-6-4-8-13-11;/h4,6,8,10,12H,1-3,5,7,9H2;1H
• InChIKey: FFRYZFZHVRGZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylmethyl)azepane hydrochloride
• IUPAC Traditional name: 2-(thiophen-2-ylmethyl)azepane hydrochloride
• Synonyms: 2-(thiophen-2-ylmethyl)azepane hydrochloride; Hexahydro-2-(2-thienylmethyl)-1H-azepine Hydrochloride

Database IDs

• MDL Number: MFCD19382252
• PubChem SID: 162264057
• PubChem CID: 54594280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1430027
• LogD (pH = 7.4): 0.33280018
• Log P: 3.0878391
• Molar Refractivity: 57.4745 cm^3
• Polarizability: 22.588087 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H294155

A 2-heteroaryl substituted hexahydro azepine derivative.