disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxy(2H5)propoxy}-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 165037
• Molecular Formular: C23H14Na2O11
• Molecular Mass: 512.3302
• Monoisotopic Mass: 512.03314983
• SMILES: c12c(c(ccc1)OCC(COc1c3c(ccc1)oc(cc3=O)C(=O)[O-])O)c(=O)cc(o2)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: OC(COc1cccc2c1c(=O)cc(o2)C(=O)[O-])COc1cccc2c1c(=O)cc(o2)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
• InChIKey: VLARUOGDXDTHEH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxy(^2H₅)propoxy}-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: disodium 5-{3-[(2-carboxylato-4-oxochromen-5-yl)oxy]-2-hydroxy(^2H₅)propoxy}-4-oxochromene-2-carboxylate
• Synonyms: Cromolyn-d5 Sodium; Sodium Cromoglycate-d5; 5,5’-[(2-Hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-4H-1-benzopyran-2-carboxylic Acid]-d5 Disodium Salt; DSCG-d5; FPL-670-d5; Alloptrex-d5; Allergocrom-d5; Nalcrom-d5; Cromolyn-d5 Disodium Salt

Database IDs

• PubChem SID: 162259170
• PubChem CID: 46781080

CALCULATED PROPERTIES

• Acid pKa: 1.7614973
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -4.9068046
• LogD (pH = 7.4): -5.5691595
• Log P: 1.4770117
• Molar Refractivity: 135.7809 cm^3
• Polarizability: 42.726612 Å^3
• Polar Surface Area: 171.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Powder
• Melting Point: 241-242°C (dec)

DETAILS

Toronto Research Chemicals - C815002

Chromone complex which blocks mast cell degranulation.

REFERENCES

• Ashton, M.J., et al.: Toxicol. Appl. Pharmacol., 26, 319 (1973)
• Friday, G.A., et al.: Am. J. Ophthalmol., 95, 169 (1983)