2-[4-(morpholin-4-yl)phenyl]-2-oxoacetaldehyde

• ChemBase ID: 813336
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: O=CC(=O)c1ccc(cc1)N1CCOCC1
• Canonical SMILES: O=CC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C12H13NO3/c14-9-12(15)10-1-3-11(4-2-10)13-5-7-16-8-6-13/h1-4,9H,5-8H2
• InChIKey: YYRFNKUMQLISOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholin-4-yl)phenyl]-2-oxoacetaldehyde
• IUPAC Traditional name: 2-[4-(morpholin-4-yl)phenyl]-2-oxoacetaldehyde
• Synonyms: 4-MORPHOLINOPHENYLGLYOXAL

Database IDs

• CAS Number: 361344-43-6

CALCULATED PROPERTIES

• Acid pKa: 14.787745
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5101069
• LogD (pH = 7.4): 1.5101074
• Log P: 1.5101074
• Molar Refractivity: 60.8202 cm^3
• Polarizability: 22.61689 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%