2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]acetamide

• ChemBase ID: 237186
• Molecular Formular: C11H14BrNO4
• Molecular Mass: 304.13716
• Monoisotopic Mass: 303.01061993
• SMILES: c1(c(cc(cc1OCC)CO)Br)OCC(=O)N
• Canonical SMILES: CCOc1cc(CO)cc(c1OCC(=O)N)Br
• InChI: InChI=1S/C11H14BrNO4/c1-2-16-9-4-7(5-14)3-8(12)11(9)17-6-10(13)15/h3-4,14H,2,5-6H2,1H3,(H2,13,15)
• InChIKey: FGLAWPNBPIBDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]acetamide
• Synonyms: 2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]acetamide

Database IDs

• MDL Number: MFCD05862194
• PubChem SID: 164293096
• PubChem CID: 2990973

CALCULATED PROPERTIES

• Acid pKa: 14.274934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68715477
• LogD (pH = 7.4): 0.6871548
• Log P: 0.68715477
• Molar Refractivity: 66.0785 cm^3
• Polarizability: 25.69028 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.491

Product Information

• Purity: 95%