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Molecule
Alendronate Sodium
CAS: 129318-43-0 · C4H13NNaO7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129318-43-0
- Molecular Formula
- C4H13NNaO7P2
- Molecular Mass
- 272.09 g/mol
Identifiers
CAS Registry Number
129318-43-0
SMILES
NCCCC(O)(P(=O)(O)O)P(=O)(O)O.[Na]
InChI Key
NLILQNGSPQHASV-UHFFFAOYSA-N
InChI
InChI=1S/C4H13NO7P2.Na/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);
Names and Synonyms
- Alendronate Sodium Synonym
- Phosphonic acid, P,P′-(4-amino-1-hydroxybutylidene)bis-, sodium salt (1:1) Synonym
- Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monosodium salt Synonym
- MK 217 Synonym
- Alendronate sodium Synonym
- Monosodium alendronate Synonym
- Fosamax Synonym
- Indrol Synonym
- Alend Synonym
- NeoBon Synonym
- Mavil Synonym
- Eucalen Synonym
- Osteovan Synonym
- Fosalan Synonym
- Bifosa Synonym
- 4-Amino-1-hydroxybutylidene-1,1-bisphosphonic acid monosodium salt Synonym
- Alendronic acid monosodium salt Synonym
- 4-Amino-1-hydroxy-1,1-butanediphosphonic acid monosodium salt Synonym
- Bonalon Synonym
- Onclast Synonym
- Fosamac Synonym
- Alenmax Synonym
- Sodium alendronate Synonym
- Monosodium (4-amino-1-hydroxybutane-1,1-diyl)bisphosphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.09 g/mol | CAS Common Chemistry |
| 272.086 g/mol | RDKit | |
| 273.094 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)C(O)(CCCN)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H13NO7P2.Na/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=NLILQNGSPQHASV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Alendronate sodium | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.30999999999997 Ų | RDKit |
| 161.31 Ų | RDKit | |
| LogP | -1.6540000000000001 | RDKit |
| -1.654 | RDKit | |
| Molar Refractivity | 53.08040000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 272.006494296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 272.09 g/mol. Edit any field — others recompute live.
