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

• ChemBase ID: 50894
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1c(onc1C)C(N)C.Cl
• Canonical SMILES: Cc1noc(n1)C(N)C.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-3(6)5-7-4(2)8-9-5;/h3H,6H2,1-2H3;1H
• InChIKey: VLOVDCIPZJBYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13857386
• PubChem SID: 162055657
• PubChem CID: 47002538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7126082
• LogD (pH = 7.4): -0.14966737
• Log P: 0.12864229
• Molar Refractivity: 33.5928 cm^3
• Polarizability: 12.451118 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%