4-(2-acetamidoethoxy)benzoic acid

• ChemBase ID: 55953
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1ccc(cc1)OCCNC(=O)C)O
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: RARYSZHXJOYKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-acetamidoethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-acetamidoethoxy)benzoic acid
• Synonyms: 4-[2-(Acetylamino)ethoxy]benzoic acid

Database IDs

• CAS Number: 297137-62-3
• MDL Number: MFCD00995230
• PubChem SID: 162060716
• PubChem CID: 660645

CALCULATED PROPERTIES

• Acid pKa: 4.360685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6729523
• LogD (pH = 7.4): -2.4229753
• Log P: 0.49502024
• Molar Refractivity: 57.171 cm^3
• Polarizability: 21.962475 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false