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