2-(2-bromo-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide

• ChemBase ID: 233073
• Molecular Formular: C13H16BrNO4
• Molecular Mass: 330.17444
• Monoisotopic Mass: 329.02627
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OCC(=O)N(C)C
• Canonical SMILES: CCOc1cc(C=O)cc(c1OCC(=O)N(C)C)Br
• InChI: InChI=1S/C13H16BrNO4/c1-4-18-11-6-9(7-16)5-10(14)13(11)19-8-12(17)15(2)3/h5-7H,4,8H2,1-3H3
• InChIKey: LTLPYDYRJGFXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(2-bromo-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide
• Synonyms: 2-(2-bromo-6-ethoxy-4-formylphenoxy)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD04633436
• PubChem SID: 164288983
• PubChem CID: 2416552

CALCULATED PROPERTIES

• Acid pKa: 16.642693
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.614359
• LogD (pH = 7.4): 1.614359
• Log P: 1.614359
• Molar Refractivity: 75.64 cm^3
• Polarizability: 28.764013 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%