disodium 5-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate

• ChemBase ID: 175882
• Molecular Formular: C14H8N2Na2O6
• Molecular Mass: 346.20266
• Monoisotopic Mass: 346.01777455
• SMILES: c1cc(cc(c1O)C(=O)[O-])/N=N/c1ccc(c(c1)C(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)[O-])O)ccc1O.[Na+].[Na+]
• InChI: InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2
• InChIKey: ZJEFYLVGGFISGT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate; disodium 5-[(E)-2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate
• IUPAC Traditional name: disodium olsalazine(2-); disodium 5-[(E)-2-(3-carboxylato-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoate
• Synonyms: 3,3'-(1,2-Diazenediyl)bis[6-hydroxybenzoic Acid Sodium Salt; 3,3’-Azobis(6-hydroxybenzoic Acid) Sodium Salt; Azodisal Sodium; Disodium Azodisalicylate; C.I. 14130; CJ-91B; Chrome Yellow AS; Dipentum; Sodium Azodisalicylate; Olsalazine Sodium Salt; Olsalazine Sodium

Database IDs

• CAS Number: 6054-98-4
• PubChem SID: 164231792
• PubChem CID: 54727588

CALCULATED PROPERTIES

• Acid pKa: 2.926956
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.11579686
• LogD (pH = 7.4): -2.4937713
• Log P: 4.3871746
• Molar Refractivity: 100.5254 cm^3
• Polarizability: 27.413101 Å^3
• Polar Surface Area: 145.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Water
• Apperance: Yellow Solid
• Melting Point: 240°C (dec)

Safety Information

• Storage Condition: -20°C Freezer

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - O586000

Dimer of Mesalazine (M258100), an anti-inflammatory drug used in the treatment of inflammatory bowel disease and ulcerative colitis.

REFERENCES

• Willoughby, C.P., Gut, 23. 1081 (1982)
• Scand, J., et al.: Gastroenterol, 20, 607 (1982)
• Wadworth, A.N., et al.: Drugs, 41, 647 (1991)