2-(4-formyl-2-methoxyphenoxy)-N-methylacetamide

• ChemBase ID: 258188
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(c(OCC(=O)NC)ccc(c1)C=O)OC
• Canonical SMILES: CNC(=O)COc1ccc(cc1OC)C=O
• InChI: InChI=1S/C11H13NO4/c1-12-11(14)7-16-9-4-3-8(6-13)5-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: DYSUWBZLDDHWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)-N-methylacetamide
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)-N-methylacetamide
• Synonyms: 2-(4-formyl-2-methoxyphenoxy)-N-methylacetamide

Database IDs

• MDL Number: MFCD06335316
• PubChem SID: 164314098
• PubChem CID: 2116070

CALCULATED PROPERTIES

• Acid pKa: 14.576174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26512238
• LogD (pH = 7.4): 0.26512235
• Log P: 0.26512238
• Molar Refractivity: 58.3719 cm^3
• Polarizability: 22.198639 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.211

Product Information

• Purity: 95%