1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride

• ChemBase ID: 258898
• Molecular Formular: C12H24Cl2N4O
• Molecular Mass: 311.25116
• Monoisotopic Mass: 310.13271677
• SMILES: n1c(noc1CN(C)C)C1(N)CCCCCC1.Cl.Cl
• Canonical SMILES: CN(Cc1onc(n1)C1(N)CCCCCC1)C.Cl.Cl
• InChI: InChI=1S/C12H22N4O.2ClH/c1-16(2)9-10-14-11(15-17-10)12(13)7-5-3-4-6-8-12;;/h3-9,13H2,1-2H3;2*1H
• InChIKey: GGJCORKDTKDTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride
• IUPAC Traditional name: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride
• Synonyms: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cycloheptan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD11840146
• PubChem SID: 164314808
• PubChem CID: 42962309

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8858544
• LogD (pH = 7.4): 0.8402721
• Log P: 1.6444099
• Molar Refractivity: 68.1829 cm^3
• Polarizability: 26.174206 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%