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Disodium Cromoglycate

CAS: 15826-37-6 | C23H16Na2O11

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 15826-37-6
Molecular Formula: C23H16Na2O11
Molecular Weight: 514.3500000000003 g/mol

Names and Synonyms:

Disodium Cromoglycate
4H-1-Benzopyran-2-carboxylic acid, 5,5′-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, sodium salt (1:2)
4H-1-Benzopyran-2-carboxylic acid, 5,5′-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-, disodium salt
4H-1-Benzopyran-2-carboxylic acid, 5,5′-[(2-hydroxy-1,3-propanediyl)bis(oxy)]bis[4-oxo-, disodium salt
FPL 670
Cromolyn sodium
Disodium cromoglycate
Disodium 5,5′-[(2-hydroxytrimethylene)dioxy]bis[4-oxo-4H-1-benzopyran-2-carboxylate]
Intal
Lomudal
Sodium cromoglycate
1,3-Bis(2-carboxychromon-7-yloxy)-2-hydroxypropane disodium salt
Disodium chromoglycate
Cromoglycate
Disodium 1,3-bis(2-carboxychromon-5-yloxy)propan-2-ol
Disodium 1,3-bis(2-carboxy-5-chromonyloxy)-2-propanol
Sodium cromolyn
Disodium 1,3-bis(2-carboxychromon-5-yloxy)-2-hydroxypropane
Aarane
Nalcrom
Cromoglycate disodium
DSCG
DNCG
Opticrom
NasalCrom
Inostral
Sofro
Cromolyn disodium salt
Alercrom
Lomusol
Lomupren
Colimune
Alerion
Allergocrom
Cromovet
Vividrin
Crolom
Fivent
Nasmil
Rynacrom
Nalcron
Gastrofrenal
Lomuspray
Irtan
Introl
Gastrocrom
Fisonair
Altoderm
Intal UD
Nasotal
Intal Forte

Identifiers:

SMILES:
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1.[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);;

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 514.3500000000003 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 514.0487998919999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 36 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 9 count RDKit
Hydrogen Bond Donors 3 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 8 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 4 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 173.70999999999998 Ų RDKit

Physical Properties

Property Value Source
LogP 1.3529 RDKit
molecular_mass 514.35 g/mol Legacy Database
cas-canonical-smile [Na].O=C(O)C=1OC2=CC=CC(OCC(O)COC=3C=CC=C4OC(=CC(=O)C43)C(=O)O)=C2C(=O)C1 None Legacy Database
cas-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);; None Legacy Database
cas-inchi-key InChIKey=AIXRIMKZFKFIAF-UHFFFAOYSA-N None Legacy Database
cas-name Disodium cromoglycate None Legacy Database

Molar

Property Value Source
Molar Refractivity 127.39140000000006 RDKit

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