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

• ChemBase ID: 115791
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: o1c(nnc1COc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)OCc1nnc(o1)N
• InChI: InChI=1S/C10H11N3O3/c1-14-7-3-2-4-8(5-7)15-6-9-12-13-10(11)16-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: JWNCNPQTLVUXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652949
• PubChem SID: 162100455
• PubChem CID: 49657832

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2923062
• LogD (pH = 7.4): 0.29227474
• Log P: 0.29230663
• Molar Refractivity: 58.0233 cm^3
• Polarizability: 21.278027 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.001

Product Information

• Purity: 95+%