2-[4-(2-acetamidoethyl)phenoxy]acetic acid

• ChemBase ID: 51118
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(COc1ccc(cc1)CCNC(=O)C)O
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C12H15NO4/c1-9(14)13-7-6-10-2-4-11(5-3-10)17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: LTFUUMDSYNAXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-acetamidoethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(2-acetamidoethyl)phenoxyacetic acid
• Synonyms: 4-(2-Acetamidoethyl)phenoxyacetic acid

Database IDs

• MDL Number: MFCD16090032
• PubChem SID: 162055881
• PubChem CID: 21221391

CALCULATED PROPERTIES

• Acid pKa: 3.7414782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2319067
• LogD (pH = 7.4): -2.7614536
• Log P: 0.52683413
• Molar Refractivity: 61.278 cm^3
• Polarizability: 23.817379 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%