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

• ChemBase ID: 272467
• Molecular Formular: C9H18Cl2N4O
• Molecular Mass: 269.17142
• Monoisotopic Mass: 268.08576658
• SMILES: n1c(noc1C)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C9H16N4O.2ClH/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13;;/h10H,2-7H2,1H3;2*1H
• InChIKey: SBSNNZOXAPLALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483178
• PubChem SID: 164328377
• PubChem CID: 54592664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4741178
• LogD (pH = 7.4): -2.6357977
• Log P: -0.10355535
• Molar Refractivity: 54.789 cm^3
• Polarizability: 20.58882 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.507

Product Information

• Purity: 95%