[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine

• ChemBase ID: 804974
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: C(N)c1oc(nn1)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1nnc(o1)CN
• InChI: InChI=1S/C10H11N3O2/c1-14-8-5-3-2-4-7(8)10-13-12-9(6-11)15-10/h2-5H,6,11H2,1H3
• InChIKey: VTEZMEODSJVCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
• Synonyms: 1-[5-(2-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-YL]METHANAMINE

Database IDs

• CAS Number: 944897-80-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6457063
• LogD (pH = 7.4): -0.18237072
• Log P: 0.020719413
• Molar Refractivity: 66.3488 cm^3
• Polarizability: 21.608103 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%