5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 272230
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: o1c(nnc1CCOc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)CCOc1ccccc1
• InChI: InChI=1S/C10H11N3O2/c11-10-13-12-9(15-10)6-7-14-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: VGHXQUSGYQGXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09816920
• PubChem SID: 164328140
• PubChem CID: 20117597

CALCULATED PROPERTIES

• Acid pKa: 12.769514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68699026
• LogD (pH = 7.4): 0.6869889
• Log P: 0.6869906
• Molar Refractivity: 56.2595 cm^3
• Polarizability: 20.486443 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%