5-(2-aminoethyl)-1,2,4-oxadiazol-3-amine hydrochloride

• ChemBase ID: 282768
• Molecular Formular: C4H9ClN4O
• Molecular Mass: 164.59346
• Monoisotopic Mass: 164.04648861
• SMILES: n1c(noc1CCN)N.Cl
• Canonical SMILES: NCCc1onc(n1)N.Cl
• InChI: InChI=1S/C4H8N4O.ClH/c5-2-1-3-7-4(6)8-9-3;/h1-2,5H2,(H2,6,8);1H
• InChIKey: ZQWUKZNZFBCUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-1,2,4-oxadiazol-3-amine hydrochloride
• IUPAC Traditional name: 5-(2-aminoethyl)-1,2,4-oxadiazol-3-amine hydrochloride
• Synonyms: 5-(2-aminoethyl)-1,2,4-oxadiazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD20501937
• PubChem SID: 180668299
• PubChem CID: 54595503

CALCULATED PROPERTIES

• Acid pKa: 13.448133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0078225
• LogD (pH = 7.4): -2.8264754
• Log P: -1.0629207
• Molar Refractivity: 33.8203 cm^3
• Polarizability: 11.795042 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -1.466

Product Information

• Purity: 95%