4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 17542
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)COc2ccc(cc2)C=O)CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C13H15NO4/c15-9-11-1-3-12(4-2-11)18-10-13(16)14-5-7-17-8-6-14/h1-4,9H,5-8,10H2
• InChIKey: KHQZOOBUOHUYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde
• Synonyms: 4-(2-Morpholin-4-yl-2-oxo-ethoxy)-benzaldehyde; 4-[2-(4-morpholinyl)-2-oxoethoxy]benzaldehyde

Database IDs

• CAS Number: 30817-36-8
• MDL Number: MFCD04084440
• PubChem SID: 160980849
• PubChem CID: 894260

CALCULATED PROPERTIES

• Acid pKa: 16.544203
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42796928
• LogD (pH = 7.4): 0.42796928
• Log P: 0.42796928
• Molar Refractivity: 65.8799 cm^3
• Polarizability: 25.159468 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false