1-[5-(azidomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase ID: 278394
• Molecular Formular: C10H17ClN6O
• Molecular Mass: 272.73458
• Monoisotopic Mass: 272.11523687
• SMILES: c1(nc(on1)CN=[N+]=[N-])C1(N)CCCCCC1.Cl
• Canonical SMILES: [N-]=[N+]=NCc1onc(n1)C1(N)CCCCCC1.Cl
• InChI: InChI=1S/C10H16N6O.ClH/c11-10(5-3-1-2-4-6-10)9-14-8(17-15-9)7-13-16-12;/h1-7,11H2;1H
• InChIKey: RQXRBXCIVCNKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(azidomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-(azidomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• Synonyms: 1-[5-(azidomethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982563
• PubChem SID: 164334304
• PubChem CID: 54594874

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8355441
• LogD (pH = 7.4): 0.8936726
• Log P: 1.734206
• Molar Refractivity: 62.7486 cm^3
• Polarizability: 23.292313 Å^3
• Polar Surface Area: 94.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%