disodium 4-[(2H4)pyridin-2-yl[4-(sulfonatooxy)(2H4)phenyl](2H)methyl](2H4)phenyl sulfate

• ChemBase ID: 176722
• Molecular Formular: C18H13NNa2O8S2
• Molecular Mass: 481.40726
• Monoisotopic Mass: 480.98779694
• SMILES: c1(C(c2ccc(cc2)OS(=O)(=O)[O-])c2ccccn2)ccc(cc1)OS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
• InChIKey: GOZDTZWAMGHLDY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[(^2H₄)pyridin-2-yl[4-(sulfonatooxy)(^2H₄)phenyl](^2H)methyl](^2H₄)phenyl sulfate
• IUPAC Traditional name: disodium 4-[(^2H₄)pyridin-2-yl[4-(sulfonatooxy)(^2H₄)phenyl](^2H)methyl](^2H₄)phenyl sulfate
• Synonyms: 4,4'-(2-Pyridinylmethylene)bisphenol 1,1'-Bis(hydrogen sulfate)-d13 Sodium Salt; 4,4'-(2-Pyridylmethylene)diphenol Bis(hydrogen sulfate)-d13 Disodium Salt; DA 1773-d13; Disodium Bis[4-[(hydroxysulfonyl)oxy]phenyl](2-pyridyl)methane-d13; Evacuol-d13; Guttalax-d13; Laxoberon-d13; Neopax-d13; Rapilax-d13; Sodium Picosulfate-d13; Picosulfate-d13 Sodium(Mixture of d12/d13)

Database IDs

• PubChem SID: 164232632
• PubChem CID: 71751664

CALCULATED PROPERTIES

• Acid pKa: -2.4894602
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.9195215
• LogD (pH = 7.4): -1.9125725
• Log P: -1.5151153
• Molar Refractivity: 99.586 cm^3
• Polarizability: 41.021572 Å^3
• Polar Surface Area: 145.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 276-278°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P437552

Labelled sodium picosulfate is a stimulant laxative related to bis-acedyl; used for the treatment of constipation and for evaluation of the colon by stimulation bowel movements following hydrolysis by colon bacteria. Cathartic.Typical batch contains: 18.2

REFERENCES

• Perego, et al.: Arzneim.-Forsch., 19, 1889 (1969)
• Evan, M., et al.: J. Br. Med., 299, 1101 (1969)
• Castillo-Garit, J., et al.: Bioorg. Med. Chem., 14, 2398 (1969)