5-[4-(2-methoxyethoxy)phenyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115782
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: o1c(nnc1N)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C11H13N3O3/c1-15-6-7-16-9-4-2-8(3-5-9)10-13-14-11(12)17-10/h2-5H,6-7H2,1H3,(H2,12,14)
• InChIKey: JIDCGTCSCVCSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[4-(2-methoxyethoxy)phenyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[4-(2-methoxyethoxy)phenyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652944
• PubChem SID: 162100732
• PubChem CID: 49657827

CALCULATED PROPERTIES

• Acid pKa: 12.985402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63013285
• LogD (pH = 7.4): 0.630132
• Log P: 0.6301331
• Molar Refractivity: 73.7656 cm^3
• Polarizability: 23.77245 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.84974

Product Information

• Purity: 95+%