5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118152
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: o1c(nnc1Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(o1)N
• InChI: InChI=1S/C10H11N3O2/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: UVGMVERLZDJZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016676-66-6
• MDL Number: MFCD09804607
• PubChem SID: 162090229
• PubChem CID: 20112514

CALCULATED PROPERTIES

• Acid pKa: 12.766715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6097425
• LogD (pH = 7.4): 0.6097411
• Log P: 0.6097429
• Molar Refractivity: 56.7831 cm^3
• Polarizability: 20.481031 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.268

Product Information

• Purity: 95+%