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

• ChemBase ID: 241733
• Molecular Formular: C13H22ClN3O2
• Molecular Mass: 287.78568
• Monoisotopic Mass: 287.14005464
• SMILES: n1c(noc1C1COCC1)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)C1COCC1.Cl
• InChI: InChI=1S/C13H21N3O2.ClH/c14-13(6-3-1-2-4-7-13)12-15-11(18-16-12)10-5-8-17-9-10;/h10H,1-9,14H2;1H
• InChIKey: ACAJEJJNZUPBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565907
• PubChem SID: 164297643
• PubChem CID: 71756854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7116739
• LogD (pH = 7.4): 1.0172788
• Log P: 1.7839988
• Molar Refractivity: 68.7496 cm^3
• Polarizability: 26.39722 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%