2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethan-1-amine

• ChemBase ID: 309377
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: n1c(onc1CCN)C1OCCC1
• Canonical SMILES: NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C8H13N3O2/c9-4-3-7-10-8(13-11-7)6-2-1-5-12-6/h6H,1-5,9H2
• InChIKey: QAYQAJUXIVKOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
• Synonyms: 2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethanamine

Database IDs

• CAS Number: 1249776-38-2
• MDL Number: MFCD14630268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9828947
• LogD (pH = 7.4): -1.7053477
• Log P: 0.11514224
• Molar Refractivity: 47.538 cm^3
• Polarizability: 17.959148 Å^3
• Polar Surface Area: 74.17 Å^2