1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine hydrochloride

• ChemBase ID: 253075
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: c1(nc(on1)C)C1(N)CCCCC1.Cl
• Canonical SMILES: Cc1onc(n1)C1(N)CCCCC1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-7-11-8(12-13-7)9(10)5-3-2-4-6-9;/h2-6,10H2,1H3;1H
• InChIKey: VJKYDAJLKKHCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine hydrochloride
• Synonyms: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexanamine hydrochloride

Database IDs

• MDL Number: MFCD08692009
• PubChem SID: 164308985
• PubChem CID: 17406259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.166704
• LogD (pH = 7.4): 0.5621144
• Log P: 1.3338071
• Molar Refractivity: 50.1529 cm^3
• Polarizability: 19.059042 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%
• Salt Data: HCl