1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride

• ChemBase ID: 273581
• Molecular Formular: C10H20Cl2N4O
• Molecular Mass: 283.198
• Monoisotopic Mass: 282.10141664
• SMILES: n1c(noc1CC)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: CCc1onc(n1)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C10H18N4O.2ClH/c1-2-10-12-9(13-15-10)8-14-6-3-4-11-5-7-14;;/h11H,2-8H2,1H3;2*1H
• InChIKey: HPSHJRAYEXCIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride
• Synonyms: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD18785515
• PubChem SID: 164329491
• PubChem CID: 54592879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8188791
• LogD (pH = 7.4): -1.9867035
• Log P: 0.54541457
• Molar Refractivity: 59.4159 cm^3
• Polarizability: 22.42384 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%