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

• ChemBase ID: 269014
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(noc1C1COCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1noc(n1)C1COCC1
• InChI: InChI=1S/C12H13N3O2/c13-10-3-1-2-8(6-10)11-14-12(17-15-11)9-4-5-16-7-9/h1-3,6,9H,4-5,7,13H2
• InChIKey: HLULASBAAAEZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
• IUPAC Traditional name: 3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
• Synonyms: 3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline

Database IDs

• MDL Number: MFCD13328908
• PubChem SID: 164324924
• PubChem CID: 50989662

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6043141
• LogD (pH = 7.4): 1.6061947
• Log P: 1.6062187
• Molar Refractivity: 75.222 cm^3
• Polarizability: 24.113514 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%