3-[(2-ethoxy-2-oxoethyl)amino]benzoic acid

• ChemBase ID: 279845
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(c1cc(NCC(=O)OCC)ccc1)O
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)
• InChIKey: RBDOGNPBVBDZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethoxy-2-oxoethyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(2-ethoxy-2-oxoethyl)amino]benzoic acid
• Synonyms: 3-[(2-ethoxy-2-oxoethyl)amino]benzoic acid

Database IDs

• CAS Number: 23218-94-2
• MDL Number: MFCD01186043
• PubChem SID: 164335755
• PubChem CID: 777613

CALCULATED PROPERTIES

• Acid pKa: 4.75894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27069235
• LogD (pH = 7.4): -1.505656
• Log P: 1.0842922
• Molar Refractivity: 59.1103 cm^3
• Polarizability: 21.982094 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%