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

• ChemBase ID: 71626
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: o1c(nnc1COc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C9H9N3O2/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: FNMZIDWJZMOQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21520-88-7
• MDL Number: MFCD01710635
• PubChem SID: 162037102
• PubChem CID: 30673

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44997746
• LogD (pH = 7.4): 0.449946
• Log P: 0.4499779
• Molar Refractivity: 51.5601 cm^3
• Polarizability: 18.727926 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.008

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%