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

• ChemBase ID: 229013
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C14H17NO5/c1-18-13-8-11(9-16)2-3-12(13)20-10-14(17)15-4-6-19-7-5-15/h2-3,8-9H,4-7,10H2,1H3
• InChIKey: BQTSMYCTOXDRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzaldehyde
• Synonyms: 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde; 3-Methoxy-4-(2-morpholin-4-yl-2-oxo-ethoxy)-benzaldehyde

Database IDs

• CAS Number: 31438-76-3
• MDL Number: MFCD00736236
• PubChem SID: 164284923
• PubChem CID: 689833

CALCULATED PROPERTIES

• Acid pKa: 16.539772
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.270298
• LogD (pH = 7.4): 0.270298
• Log P: 0.270298
• Molar Refractivity: 72.3431 cm^3
• Polarizability: 27.707216 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.761

Product Information

• Purity: 95%