4-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde

• ChemBase ID: 33479
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: n1c(noc1CN1CCOCC1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)CN1CCOCC1
• InChI: InChI=1S/C14H15N3O3/c18-10-11-1-3-12(4-2-11)14-15-13(20-16-14)9-17-5-7-19-8-6-17/h1-4,10H,5-9H2
• InChIKey: KXPWUBCJSOFXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026820
• PubChem SID: 160996786
• PubChem CID: 25219233

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6076531
• LogD (pH = 7.4): 1.6617808
• Log P: 1.6625165
• Molar Refractivity: 85.6134 cm^3
• Polarizability: 28.322262 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false