N-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 243880
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: n1c(noc1CNC1CC1)C1CCCCCC1.Cl
• Canonical SMILES: C1CCCC(CC1)c1noc(n1)CNC1CC1.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-2-4-6-10(5-3-1)13-15-12(17-16-13)9-14-11-7-8-11;/h10-11,14H,1-9H2;1H
• InChIKey: HSWRCSSURRDYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD22628397
• PubChem SID: 164299790
• PubChem CID: 71757366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4926426
• LogD (pH = 7.4): 2.7268634
• Log P: 2.8279853
• Molar Refractivity: 66.8879 cm^3
• Polarizability: 25.684084 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%