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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
Names and Synonyms:
Pamidronate Disodium
Phosphonic acid, P,P′-(3-amino-1-hydroxypropylidene)bis-, sodium salt (1:2)
Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt
3-Amino-1-hydroxypropane-1,1-diphosphonic acid disodium salt
APD
Disodium 3-amino-1-hydroxypropane-1,1-diphosphonate
CGP 23339A
Disodium pamidronate
Aredia
Pamidronate disodium
CGP 23339AE
Aminomux
Pamidronic acid disodium salt
APD (pharmaceutical)
Disodium [3-amino-1-hydroxy-1-(hydroxy-oxidophosphoryl)propyl]-hydroxyphosphinate
Pamimed
Identifiers:
SMILES:
NCCC(O)(P(=O)(O)O)P(=O)(O)O.[Na].[Na]
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);;
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.05 g/mol | CAS Common Chemistry |
| 281.049 g/mol | RDKit | |
| 280.98061351200005 g/mol | RDKit | |
| 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 |
| LogP | -2.4249000000000005 | RDKit |
| Molar Refractivity | 54.21740000000001 | RDKit |
