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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.
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 |
