4-acetamido-2-(2H5)ethoxybenzoic acid

• ChemBase ID: 168246
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(cc(ccc1C(=O)O)NC(=O)C)OCC
• Canonical SMILES: CCOc1cc(ccc1C(=O)O)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-3-16-10-6-8(12-7(2)13)4-5-9(10)11(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: PRSUPKAYOSPOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-(^2H₅)ethoxybenzoic acid
• IUPAC Traditional name: 4-acetamido-2-(^2H₅)ethoxybenzoic acid
• Synonyms: 4-Acetylamino-2-ethoxy-benzoic acid methyl ester-d5; 4-acetamido-2-ethoxy-benzoic acid methyl ester-d5; 4-Acetamido-2-ethoxybenzoic acid methyl ester-d5; Methyl 4-(acetylamino)-2-ethoxybenzoate-d5; Methyl 4-acetamido-2-ethoxybenzoate-d5; Methyl 2-ethoxy-4-acetamidobenzoate-d5; Ethyl Pabate-d5; Ethopabate-d5

Database IDs

• PubChem SID: 162262378
• PubChem CID: 71316474

CALCULATED PROPERTIES

• Acid pKa: 3.808835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6259872
• LogD (pH = 7.4): -2.1906273
• Log P: 1.0676758
• Molar Refractivity: 59.389 cm^3
• Polarizability: 21.953566 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Light Brown Powder

DETAILS

Toronto Research Chemicals - E890802

A supplementary drug that improves the coccidiostatic effect of nicarbazin and amprolium in order to cure coccidiosis in chickens.

REFERENCES

• Zeng, M. et al.: Zhongguo Shouyi Jishengchongbing, 15, 18 (2007)
• Rogers et al.: Proc. Soc. Exp. Biol. Med., 117, 488 (2007)
• Buhs et al.: J Parmacol. Exp. Ther., 154, 357 (2007)