1-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine dihydrochloride

• ChemBase ID: 241732
• Molecular Formular: C14H20Cl2N4O
• Molecular Mass: 331.2408
• Monoisotopic Mass: 330.10141664
• SMILES: n1c(noc1c1cnccc1)C1(N)CCCCCC1.Cl.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C14H18N4O.2ClH/c15-14(7-3-1-2-4-8-14)13-17-12(19-18-13)11-6-5-9-16-10-11;;/h5-6,9-10H,1-4,7-8,15H2;2*1H
• InChIKey: VVFARILRELTUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565906
• PubChem SID: 164297642
• PubChem CID: 71756853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1315647
• LogD (pH = 7.4): 1.6017656
• Log P: 2.3636189
• Molar Refractivity: 83.2579 cm^3
• Polarizability: 28.508547 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%