2-cyclohexylazepane hydrochloride

• ChemBase ID: 165191
• Molecular Formular: C12H24ClN
• Molecular Mass: 217.77866
• Monoisotopic Mass: 217.15972745
• SMILES: Cl.C1CCCNC(C1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)C1CCCCCN1.Cl
• InChI: InChI=1S/C12H23N.ClH/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12;/h11-13H,1-10H2;1H
• InChIKey: UBXHYWYTZOHBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylazepane hydrochloride
• IUPAC Traditional name: 2-cyclohexylazepane hydrochloride
• Synonyms: 2-Cyclohexylhexahydro-1H-azepine Hydrochloride; 2-cyclohexylazepane hydrochloride

Database IDs

• MDL Number: MFCD19382243
• PubChem SID: 162259324
• PubChem CID: 54594260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.03632084
• LogD (pH = 7.4): 0.18326351
• Log P: 3.2761066
• Molar Refractivity: 56.8516 cm^3
• Polarizability: 22.937813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 4.044

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C987930

A 2-cycloalkyl substituted hexahydro azepine derivative.