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

• ChemBase ID: 268478
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(onc1c1cc(N)ccc1)C1OCCC1
• Canonical SMILES: Nc1cccc(c1)c1noc(n1)C1CCCO1
• InChI: InChI=1S/C12H13N3O2/c13-9-4-1-3-8(7-9)11-14-12(17-15-11)10-5-2-6-16-10/h1,3-4,7,10H,2,5-6,13H2
• InChIKey: ZTEWIHXFQMCXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12426388
• PubChem SID: 164324388
• PubChem CID: 43525318

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8946185
• LogD (pH = 7.4): 1.8964581
• Log P: 1.8964816
• Molar Refractivity: 74.966 cm^3
• Polarizability: 24.18965 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.548

Product Information

• Purity: 95%