2-(2-ethoxy-2-oxoacetamido)benzoic acid

• ChemBase ID: 35803
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1(c(NC(=O)C(=O)OCC)cccc1)C(=O)O
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H11NO5/c1-2-17-11(16)9(13)12-8-6-4-3-5-7(8)10(14)15/h3-6H,2H2,1H3,(H,12,13)(H,14,15)
• InChIKey: MYXIPVXKCGHPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-2-oxoacetamido)benzoic acid
• IUPAC Traditional name: 2-(2-ethoxy-2-oxoacetamido)benzoic acid
• Synonyms: 2-{[Ethoxy(oxo)acetyl]amino}benzoic acid

Database IDs

• CAS Number: 51679-85-7
• MDL Number: MFCD00966381
• PubChem SID: 160999110
• PubChem CID: 40082

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25879496
• LogD (pH = 7.4): -1.1498119
• Log P: 2.2141685
• Molar Refractivity: 59.4898 cm^3
• Polarizability: 22.10696 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5377316

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false