4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 229005
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1(C(=O)COc2c(cc(C=O)cc2)OC)CC(OC(C1)C)C
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)N1CC(C)OC(C1)C
• InChI: InChI=1S/C16H21NO5/c1-11-7-17(8-12(2)22-11)16(19)10-21-14-5-4-13(9-18)6-15(14)20-3/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: KCWFKIVAGMGATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[2-(2,6-Dimethyl-morpholin-4-yl)-2-oxo-ethoxy]-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03152497
• PubChem SID: 164284915
• PubChem CID: 3543832

CALCULATED PROPERTIES

• Acid pKa: 16.534594
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.103448
• LogD (pH = 7.4): 1.103448
• Log P: 1.103448
• Molar Refractivity: 81.1807 cm^3
• Polarizability: 31.36828 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%