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

• ChemBase ID: 285262
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(oc(n1)CCN)c1ccccc1
• Canonical SMILES: NCCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-6-9-12-13-10(14-9)8-4-2-1-3-5-8/h1-5H,6-7,11H2
• InChIKey: NILJMXPWRIBPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933734-96-4
• MDL Number: MFCD09883767
• PubChem SID: 180670793
• PubChem CID: 24254493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5386786
• LogD (pH = 7.4): -1.3968836
• Log P: 0.41540343
• Molar Refractivity: 64.585 cm^3
• Polarizability: 20.84385 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.247

Product Information

• Purity: 95%; 98%