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Molecule
Disodium Cromoglycate
CAS: 15826-37-6 · C23H16Na2O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15826-37-6
- Molecular Formula
- C23H16Na2O11
- Molecular Mass
- 514.35 g/mol
Identifiers
CAS Registry Number
15826-37-6
SMILES
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1.[Na].[Na]
InChI Key
AIXRIMKZFKFIAF-UHFFFAOYSA-N
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);;
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.35 g/mol | CAS Common Chemistry |
| 514.3500000000003 g/mol | RDKit | |
| 516.366 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=1OC2=CC=CC(OCC(O)COC=3C=CC=C4OC(=CC(=O)C43)C(=O)O)=C2C(=O)C1 | CAS Common Chemistry |
| 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);; | CAS Common Chemistry |
| InChI Key | InChIKey=AIXRIMKZFKFIAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium cromoglycate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 173.70999999999998 Ų | RDKit |
| 173.71 Ų | RDKit | |
| 165.89 Ų | chempirical lib | |
| LogP | 1.3529 | RDKit |
| 1.24 | chempirical lib | |
| Molar Refractivity | 127.39140000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 514.0487998919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 514.35 g/mol. Edit any field — others recompute live.
