sodium 4-{[(6-chloropyrazin-2-yl)azanidyl]sulfonyl}aniline hydrate

• ChemBase ID: 177902
• Molecular Formular: C10H10ClN4NaO3S
• Molecular Mass: 324.71917
• Monoisotopic Mass: 324.00598316
• SMILES: c1c(ccc(c1)S(=O)(=O)[N-]c1nc(cnc1)Cl)N.[Na+].O
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)[N-]c1cncc(n1)Cl.O.[Na+]
• InChI: InChI=1S/C10H8ClN4O2S.Na.H2O/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8;;/h1-6H,12H2;;1H2/q-1;+1
• InChIKey: PCDSLLFCMAPONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[(6-chloropyrazin-2-yl)azanidyl]sulfonyl}aniline hydrate
• IUPAC Traditional name: sodium 4-[(6-chloropyrazin-2-yl)azanidylsulfonyl]aniline hydrate
• Synonyms: 4-Amino-N-(6-chloropyrazinyl)benzenesulfonamide Monosodium Salt Monohydrate; 4-Amino-N-(6-chloro-2-pyrazinyl)benzenesulfonamide Sodium Salt Monohydrate; N1-(6-Chloropyrazinyl)sulfanilamide Monosodium Salt Monohydrate; Sulfachloropyrazine Sodium Monohydrate

Database IDs

• PubChem SID: 164233812
• PubChem CID: 71588002

CALCULATED PROPERTIES

• Acid pKa: 6.4947886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5783305
• LogD (pH = 7.4): -0.058239497
• Log P: 0.61531967
• Molar Refractivity: 68.6564 cm^3
• Polarizability: 26.318335 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 280-286°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S688975

Antiprotozoal agent used therapeutically in the treatment of coccidiosis in poultry and other livestock. An antiparisitic agent.

REFERENCES

• Sentepe, I. et al.: Food. Chem. Toxicol., 48, 448 (2010)
• Koinarski, V. et al.: Vet.-Med. Nauki, 24, 88 (2010)