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

• ChemBase ID: 238317
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1c(onc1)CCCN.Cl
• Canonical SMILES: NCCCc1ncno1.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c6-3-1-2-5-7-4-8-9-5;/h4H,1-3,6H2;1H
• InChIKey: SQJYYEKRXKIKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375372
• PubChem SID: 164294227
• PubChem CID: 71756144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6439881
• LogD (pH = 7.4): -3.11879
• Log P: -0.6241196
• Molar Refractivity: 33.9289 cm^3
• Polarizability: 12.453275 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -1.066

Product Information

• Purity: 95%