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Molecule
Pamidronate Disodium
CAS: 57248-88-1 · C3H11NNa2O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57248-88-1
- Molecular Formula
- C3H11NNa2O7P2
- Molecular Mass
- 281.05 g/mol
Identifiers
CAS Registry Number
57248-88-1
SMILES
NCCC(O)(P(=O)(O)O)P(=O)(O)O.[Na].[Na]
InChI Key
JFDLEPOYGUTJNG-UHFFFAOYSA-N
InChI
InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;
Names and Synonyms
- Pamidronate Disodium Synonym
- Phosphonic acid, P,P′-(3-amino-1-hydroxypropylidene)bis-, sodium salt (1:2) Synonym
- Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt Synonym
- 3-Amino-1-hydroxypropane-1,1-diphosphonic acid disodium salt Synonym
- APD Synonym
- Disodium 3-amino-1-hydroxypropane-1,1-diphosphonate Synonym
- CGP 23339A Synonym
- Disodium pamidronate Synonym
- Aredia Synonym
- Pamidronate disodium Synonym
- CGP 23339AE Synonym
- Aminomux Synonym
- Pamidronic acid disodium salt Synonym
- APD (pharmaceutical) Synonym
- Disodium [3-amino-1-hydroxy-1-(hydroxy-oxidophosphoryl)propyl]-hydroxyphosphinate Synonym
- Pamimed Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.05 g/mol | CAS Common Chemistry |
| 281.049 g/mol | RDKit | |
| 283.065 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)C(O)(CCN)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);; | CAS Common Chemistry |
| InChI Key | InChIKey=JFDLEPOYGUTJNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pamidronate disodium | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.30999999999997 Ų | RDKit |
| 161.31 Ų | RDKit | |
| LogP | -2.4249000000000005 | RDKit |
| -2.4249 | RDKit | |
| Molar Refractivity | 54.21740000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 280.98061351200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 281.05 g/mol. Edit any field — others recompute live.
