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

• ChemBase ID: 278731
• Molecular Formular: C12H24Cl2N4O
• Molecular Mass: 311.25116
• Monoisotopic Mass: 310.13271677
• SMILES: n1c(onc1CN1CCCNCC1)C(C)(C)C.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)CN1CCNCCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C12H22N4O.2ClH/c1-12(2,3)11-14-10(15-17-11)9-16-7-4-5-13-6-8-16;;/h13H,4-9H2,1-3H3;2*1H
• InChIKey: LQBBTPKEHUACFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233504
• PubChem SID: 164334641
• PubChem CID: 53536971

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.684528
• LogD (pH = 7.4): -0.85997593
• Log P: 1.6719903
• Molar Refractivity: 68.4914 cm^3
• Polarizability: 26.098223 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%