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Molecule
Disodium Pamidronate Pentahydrate
CAS: 109552-15-0 · C3H21NNa2O12P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109552-15-0
- Molecular Formula
- C3H21NNa2O12P2
- Molecular Mass
- 371.12 g/mol
Identifiers
CAS Registry Number
109552-15-0
SMILES
NCCC(O)(P(=O)(O)O)P(=O)(O)O.O.O.O.O.O.[Na].[Na]
InChI Key
LOQDXDBJGWSFHH-UHFFFAOYSA-N
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
Names and Synonyms
- Disodium Pamidronate Pentahydrate Synonym
- Phosphonic acid, P,P′-(3-amino-1-hydroxypropylidene)bis-, sodium salt, hydrate (1:2:5) Synonym
- Phosphonic acid, (3-amino-1-hydroxypropylidene)bis-, disodium salt, pentahydrate Synonym
- Disodium pamidronate pentahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.12 g/mol | CAS Common Chemistry |
| 371.12400000000014 g/mol | RDKit | |
| 371.124 g/mol | RDKit | |
| 373.14 g/mol | chempirical lib | |
| 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 |
| 318.81 Ų | RDKit | |
| LogP | -6.548399999999996 | RDKit |
| -6.5484 | RDKit | |
| Molar Refractivity | 72.2864 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 371.03343693200003 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
160
140
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100
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40
20
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.
External Resources
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MW = 371.12 g/mol. Edit any field — others recompute live.
