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Disodium Pamidronate Pentahydrate
CAS: 109552-15-0 | C3H21NNa2O12P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109552-15-0
Molecular Formula:
C3H21NNa2O12P2
Molecular Mass:
371.12 g/mol
Names and Synonyms:
Disodium Pamidronate Pentahydrate
Phosphonic acid, P,P′-(3-amino-1-hydroxypropylidene)bis-, sodium salt, hydrate (1:2:5)
Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt, pentahydrate
Disodium pamidronate pentahydrate
Identifiers:
SMILES:
NCCC(O)(P(=O)(O)O)P(=O)(O)O.O.O.O.O.O.[Na].[Na]
InChI:
InChI=1S/C3H11NO7P2.2Na.5H2O/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);;;5*1H2
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 | 371.12 g/mol | CAS Common Chemistry |
| 371.12400000000014 g/mol | RDKit | |
| 371.03343693200003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)C(O)(CCN)P(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C3H11NO7P2.2Na.5H2O/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);;;5*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOQDXDBJGWSFHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium pamidronate pentahydrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 318.80999999999995 Ų | RDKit |
| LogP | -6.548399999999996 | RDKit |
| Molar Refractivity | 72.2864 | RDKit |
