4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde

• ChemBase ID: 263202
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(noc1C)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1noc(n1)C
• InChI: InChI=1S/C11H10N2O3/c1-8-12-11(13-16-8)7-15-10-4-2-9(6-14)3-5-10/h2-6H,7H2,1H3
• InChIKey: HDBRNBVTHZMXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
• Synonyms: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde

Database IDs

• MDL Number: MFCD11171283
• PubChem SID: 164319112
• PubChem CID: 28782499

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7095443
• LogD (pH = 7.4): 1.7095443
• Log P: 1.7095443
• Molar Refractivity: 58.2853 cm^3
• Polarizability: 21.257895 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.168

Product Information

• Purity: 95%