2-(2,6-dimethylmorpholin-4-yl)benzaldehyde

• ChemBase ID: 259300
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2c(C=O)cccc2)CC(OC(C1)C)C
• Canonical SMILES: O=Cc1ccccc1N1CC(C)OC(C1)C
• InChI: InChI=1S/C13H17NO2/c1-10-7-14(8-11(2)16-10)13-6-4-3-5-12(13)9-15/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: JSCXWWYPBOWKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylmorpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 2-(2,6-dimethylmorpholin-4-yl)benzaldehyde
• Synonyms: 2-(2,6-dimethylmorpholin-4-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156355
• PubChem SID: 164315210
• PubChem CID: 18455609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.408441
• LogD (pH = 7.4): 2.4084415
• Log P: 2.4084415
• Molar Refractivity: 64.9827 cm^3
• Polarizability: 24.372663 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%