1-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride

• ChemBase ID: 241729
• Molecular Formular: C15H26ClN3O
• Molecular Mass: 299.83944
• Monoisotopic Mass: 299.17644015
• SMILES: n1c(noc1C1CCCCC1)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)C1CCCCC1.Cl
• InChI: InChI=1S/C15H25N3O.ClH/c16-15(10-6-1-2-7-11-15)14-17-13(19-18-14)12-8-4-3-5-9-12;/h12H,1-11,16H2;1H
• InChIKey: UILGRWSBKCMCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride
• Synonyms: 1-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578476
• PubChem SID: 164297639
• PubChem CID: 71756851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2320122
• LogD (pH = 7.4): 2.9609048
• Log P: 3.7299612
• Molar Refractivity: 75.9561 cm^3
• Polarizability: 29.36306 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.416

Product Information

• Purity: 95%