2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)morpholine hydrochloride

• ChemBase ID: 244072
• Molecular Formular: C13H22ClN3O2
• Molecular Mass: 287.78568
• Monoisotopic Mass: 287.14005464
• SMILES: n1c(onc1C1CCCCCC1)C1OCCNC1.Cl
• Canonical SMILES: C1CCCC(CC1)c1noc(n1)C1CNCCO1.Cl
• InChI: InChI=1S/C13H21N3O2.ClH/c1-2-4-6-10(5-3-1)12-15-13(18-16-12)11-9-14-7-8-17-11;/h10-11,14H,1-9H2;1H
• InChIKey: MBVSZWKUHVYPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)morpholine hydrochloride
• IUPAC Traditional name: 2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)morpholine hydrochloride
• Synonyms: 2-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)morpholine hydrochloride

Database IDs

• MDL Number: MFCD22628439
• PubChem SID: 164299982
• PubChem CID: 71757408

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3610767
• LogD (pH = 7.4): 1.9616379
• Log P: 2.2743216
• Molar Refractivity: 68.4965 cm^3
• Polarizability: 26.39661 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%