2-(3-acetamidophenoxy)acetic acid

• ChemBase ID: 51120
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Nc1cc(OCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)COc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C10H11NO4/c1-7(12)11-8-3-2-4-9(5-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: ANQDHBLMWSDQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetamidophenoxy)acetic acid
• IUPAC Traditional name: 3-acetamidophenoxyacetic acid
• Synonyms: 3-Acetamidophenoxyacetic acid

Database IDs

• CAS Number: 6339-04-4
• MDL Number: MFCD01102984
• PubChem SID: 162055883
• PubChem CID: 236123

CALCULATED PROPERTIES

• Acid pKa: 3.4932497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4668953
• LogD (pH = 7.4): -2.8461223
• Log P: 0.53126824
• Molar Refractivity: 53.4688 cm^3
• Polarizability: 20.151854 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%