1-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine hydrochloride

• ChemBase ID: 245037
• Molecular Formular: C12H16ClN3OS
• Molecular Mass: 285.79294
• Monoisotopic Mass: 285.07026083
• SMILES: n1c(noc1C1(N)CCCCC1)c1sccc1.Cl
• Canonical SMILES: NC1(CCCCC1)c1onc(n1)c1cccs1.Cl
• InChI: InChI=1S/C12H15N3OS.ClH/c13-12(6-2-1-3-7-12)11-14-10(15-16-11)9-5-4-8-17-9;/h4-5,8H,1-3,6-7,13H2;1H
• InChIKey: BVOQMJIFIVEJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine hydrochloride
• Synonyms: 1-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22741294
• PubChem SID: 164300947
• PubChem CID: 71757645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63399124
• LogD (pH = 7.4): 2.3258016
• Log P: 2.8167775
• Molar Refractivity: 77.8295 cm^3
• Polarizability: 26.244417 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%