sodium 2-{2-amino-3-[(2H5)benzoyl]phenyl}acetate hydrate

• ChemBase ID: 159776
• Molecular Formular: C15H14NNaO4
• Molecular Mass: 295.26573
• Monoisotopic Mass: 295.08205221
• SMILES: c1c(c(c(cc1)CC(=O)[O-])N)C(=O)c1ccccc1.O.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1cccc(c1N)C(=O)c1ccccc1.O.[Na+]
• InChI: InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1
• InChIKey: QZNJPJDUBTYMRS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{2-amino-3-[(^2H₅)benzoyl]phenyl}acetate hydrate
• IUPAC Traditional name: sodium 2-[2-amino-3-(^2H₅)benzoylphenyl]acetate hydrate
• Synonyms: 2-Amino-3-(benzoyl-d5)benzeneacetic Acid Sodium Salt Hydrate; [2-Amino-3-(benzoyl-d5)phenyl]acetic Acid; NSC 309467-d5; Amfenac-d5 Sodium Hydrate

Database IDs

• PubChem SID: 162253911
• PubChem CID: 71313134

CALCULATED PROPERTIES

• Acid pKa: 3.9483097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3201756
• LogD (pH = 7.4): -0.30314735
• Log P: 2.891421
• Molar Refractivity: 83.4786 cm^3
• Polarizability: 27.222637 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A576502

Labelled Amfenac (A576500). Amfenac is an antibacterial agent for the treatment of otitis externa.

REFERENCES

• Sofia, R.D., et al.: Pharmacol. Res. Communications, 11, 179 (1979)