2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 143781
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: CCc1nc(on1)CCN.Cl
• Canonical SMILES: NCCc1onc(n1)CC.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-2-5-8-6(3-4-7)10-9-5;/h2-4,7H2,1H3;1H
• InChIKey: BACFXSFINFCYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• Synonyms: 2-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09864218
• PubChem SID: 162237998
• PubChem CID: 53398851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6419878
• LogD (pH = 7.4): -1.3291705
• Log P: 0.44389677
• Molar Refractivity: 38.4252 cm^3
• Polarizability: 14.204637 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12ClN3O

DETAILS

Sigma Aldrich - CBR00749

Other Notes
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Legal Information
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