2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethan-1-amine

• ChemBase ID: 307379
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(onc1CCN)c1ccccc1
• Canonical SMILES: NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-5H,6-7,11H2
• InChIKey: LJMZXFYUBAAYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanamine
• Synonyms: 2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanamine

Database IDs

• CAS Number: 691841-02-8
• MDL Number: MFCD11584206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4634978
• LogD (pH = 7.4): -0.19761673
• Log P: 1.6382664
• Molar Refractivity: 64.4592 cm^3
• Polarizability: 20.843042 Å^3
• Polar Surface Area: 64.94 Å^2