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

• ChemBase ID: 238252
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(noc1c1ccccc1)C(N)C
• Canonical SMILES: CC(c1noc(n1)c1ccccc1)N
• InChI: InChI=1S/C10H11N3O/c1-7(11)9-12-10(14-13-9)8-5-3-2-4-6-8/h2-7H,11H2,1H3
• InChIKey: QYGCRZARFUVKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14631142
• PubChem SID: 164294162
• PubChem CID: 61323561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19480586
• LogD (pH = 7.4): 1.4929105
• Log P: 1.9719819
• Molar Refractivity: 64.2537 cm^3
• Polarizability: 20.921785 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%