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

• ChemBase ID: 804578
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: NCc1onc(n1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CN
• InChI: InChI=1S/C10H11N3O2/c1-14-8-4-2-3-7(5-8)10-12-9(6-11)15-13-10/h2-5H,6,11H2,1H3
• InChIKey: OGFVWFUXCAARRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937665-68-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3595251
• LogD (pH = 7.4): 1.071347
• Log P: 1.2514019
• Molar Refractivity: 66.3488 cm^3
• Polarizability: 21.60259 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%