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

• ChemBase ID: 276408
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: n1c(noc1)CCN.Cl
• Canonical SMILES: NCCc1nocn1.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c5-2-1-4-6-3-8-7-4;/h3H,1-2,5H2;1H
• InChIKey: XXZMTUBRBDVXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382179
• PubChem SID: 164332318
• PubChem CID: 54594173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.543155
• LogD (pH = 7.4): -2.2723746
• Log P: -0.44293946
• Molar Refractivity: 29.3576 cm^3
• Polarizability: 10.630748 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -1.445

Product Information

• Purity: 95%