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Clodronate Sodium
CAS: 22560-50-5 | CH4Cl2Na2O6P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22560-50-5
Molecular Formula:
CH4Cl2Na2O6P2
Molecular Mass:
290.87 g/mol
Names and Synonyms:
Clodronate Sodium
Sodium clodronate
BM 06011
Clodronate sodium
Disodium clodronate
Lodronate
Ostac
Dichloromethylenebisphosphonic acid disodium salt
Diphosfonal
Clodronate disodium salt
Bonefos
Clasteon
Mebonat
DClMDP
Difoafonal
Clodronic acid disodium salt
Loron
Ossiten
Disodium (dichloromethylene)bisphosphonate
Clodronate disodium
Phosphonic acid, P,P′-(dichloromethylene)bis-, sodium salt (1:2)
Phosphonic acid, (dichloromethylene)di-, disodium salt
Phosphonic acid, (dichloromethylene)bis-, disodium salt
Sodium (dichloromethylene)diphosphonate
Disodium (dichloromethane)diphosphonate
Disodium (dichloromethylene)diphosphonate
(Dichloromethylene)diphosphonate disodium
Dichloromethylenediphosphonic acid disodium salt
Identifiers:
SMILES:
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O.[Na].[Na]
InChI:
InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;
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 | 290.87 g/mol | CAS Common Chemistry |
| 290.871 g/mol | RDKit | |
| 289.865555028 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)C(Cl)(Cl)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=OQNIOBHHYSEHCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clodronate sodium | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | -0.33089999999999953 | RDKit |
| Molar Refractivity | 50.03320000000001 | RDKit |
