2-[(2-ethoxy-2-oxoethyl)amino]benzoic acid

• ChemBase ID: 312386
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)O)c(NCC(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-6-4-3-5-8(9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)
• InChIKey: UKLKZJFDONNOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxy-2-oxoethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-ethoxy-2-oxoethyl)amino]benzoic acid
• Synonyms: 2-[(2-ethoxy-2-oxoethyl)amino]benzoic acid

Database IDs

• CAS Number: 65992-17-8
• MDL Number: MFCD08691909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7784767
• LogD (pH = 7.4): -0.9971506
• Log P: 1.7342921
• Molar Refractivity: 59.1103 cm^3
• Polarizability: 21.983337 Å^3
• Polar Surface Area: 75.63 Å^2