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

• ChemBase ID: 33444
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c(onc1CN)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(n1)CN
• InChI: InChI=1S/C10H11N3O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)13-15-10/h2-5H,6,11H2,1H3
• InChIKey: TUFFXZLOCMNCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
• Synonyms: [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine; [5-(4-Methoxyphenyl)-1,2,4-oxadiazol-3-yl]-methylamine

Database IDs

• MDL Number: MFCD07364471
• PubChem SID: 160996751
• PubChem CID: 17604973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.695032
• LogD (pH = 7.4): 0.9166044
• Log P: 1.2514019
• Molar Refractivity: 66.223 cm^3
• Polarizability: 21.600819 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.586

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%