1-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase ID: 241731
• Molecular Formular: C13H22ClN3O2
• Molecular Mass: 287.78568
• Monoisotopic Mass: 287.14005464
• SMILES: n1c(noc1C1OCCC1)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)C1CCCO1.Cl
• InChI: InChI=1S/C13H21N3O2.ClH/c14-13(7-3-1-2-4-8-13)12-15-11(18-16-12)10-6-5-9-17-10;/h10H,1-9,14H2;1H
• InChIKey: KCSVOQIKWIIGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565905
• PubChem SID: 164297641
• PubChem CID: 71756852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40378293
• LogD (pH = 7.4): 1.3254538
• Log P: 2.0742617
• Molar Refractivity: 68.4936 cm^3
• Polarizability: 26.471603 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%