2-(4-formyl-2,6-dimethoxyphenoxy)acetamide

• ChemBase ID: 250569
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1(c(cc(cc1OC)C=O)OC)OCC(=O)N
• Canonical SMILES: COc1cc(C=O)cc(c1OCC(=O)N)OC
• InChI: InChI=1S/C11H13NO5/c1-15-8-3-7(5-13)4-9(16-2)11(8)17-6-10(12)14/h3-5H,6H2,1-2H3,(H2,12,14)
• InChIKey: ZGJGNMYBRANSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
• IUPAC Traditional name: 2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
• Synonyms: 2-(4-formyl-2,6-dimethoxyphenoxy)acetamide

Database IDs

• MDL Number: MFCD07352309
• PubChem SID: 164306479
• PubChem CID: 7131239

CALCULATED PROPERTIES

• Acid pKa: 14.792547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.116224945
• LogD (pH = 7.4): -0.11622493
• Log P: -0.116224945
• Molar Refractivity: 59.9384 cm^3
• Polarizability: 22.924652 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.455

Product Information

• Purity: 95%