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

• ChemBase ID: 53230
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1cccc(c1)Cc1nnc(o1)CCN
• Canonical SMILES: NCCc1nnc(o1)Cc1ccccc1
• InChI: InChI=1S/C11H13N3O/c12-7-6-10-13-14-11(15-10)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
• InChIKey: KGQKPPASFROPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017232-95-9
• MDL Number: MFCD09883785
• PubChem SID: 162057993
• PubChem CID: 24254511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6045165
• LogD (pH = 7.4): -1.4558127
• Log P: 0.34803772
• Molar Refractivity: 58.646 cm^3
• Polarizability: 21.920385 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%