methyl 2-(4-acetamidophenoxy)acetate

• ChemBase ID: 255665
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(Nc1ccc(OCC(=O)OC)cc1)C
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-8(13)12-9-3-5-10(6-4-9)16-7-11(14)15-2/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: DPOLBUJUVCUNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-acetamidophenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-acetamidophenoxy)acetate
• Synonyms: methyl [4-(acetylamino)phenoxy]acetate

Database IDs

• MDL Number: MFCD03899149
• PubChem SID: 164311575
• PubChem CID: 10955184

CALCULATED PROPERTIES

• Acid pKa: 14.944406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6771623
• LogD (pH = 7.4): 0.6771623
• Log P: 0.6771623
• Molar Refractivity: 58.2379 cm^3
• Polarizability: 22.21999 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%