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

• ChemBase ID: 55356
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(noc1CC)CCN.Cl
• Canonical SMILES: NCCc1noc(n1)CC.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-2-6-8-5(3-4-7)9-10-6;/h2-4,7H2,1H3;1H
• InChIKey: HHJBRXVFIGCXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 946667-66-9
• MDL Number: MFCD16038573
• PubChem SID: 162060119
• PubChem CID: 50988210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6594563
• LogD (pH = 7.4): -1.3986814
• Log P: 0.44389677
• Molar Refractivity: 38.4252 cm^3
• Polarizability: 14.204661 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.647

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%