Back to Search
Molecule
Alendronate Monosodium Trihydrate
CAS: 121268-17-5 · C4H19NNaO10P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121268-17-5
- Molecular Formula
- C4H19NNaO10P2
- Molecular Mass
- 326.13 g/mol
Identifiers
CAS Registry Number
121268-17-5
SMILES
NCCCC(O)(P(=O)(O)O)P(=O)(O)O.O.O.O.[Na]
InChI Key
PXPDLXULFWKPSB-UHFFFAOYSA-N
InChI
InChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2
Names and Synonyms
- Alendronate Monosodium Trihydrate Synonym
- Phosphonic acid, P,P′-(4-amino-1-hydroxybutylidene)bis-, sodium salt, hydrate (1:1:3) Synonym
- Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monosodium salt, trihydrate Synonym
- Alendronate sodium hydrate Synonym
- Sodium alendronate hydrate Synonym
- Alendronate monosodium trihydrate Synonym
- Alendronic acid monosodium salt trihydrate Synonym
- Monosodium alendronate trihydrate Synonym
- Teiroc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.13 g/mol | CAS Common Chemistry |
| 326.13100000000014 g/mol | RDKit | |
| 326.131 g/mol | RDKit | |
| 327.139 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)C(O)(CCCN)P(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C4H13NO7P2.Na.3H2O/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);;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PXPDLXULFWKPSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252 °C | CAS Common Chemistry |
| Name | Alendronate monosodium trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 255.80999999999997 Ų | RDKit |
| 255.81 Ų | RDKit | |
| LogP | -4.1281 | RDKit |
| Molar Refractivity | 63.92180000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 326.038188348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 326.13 g/mol. Edit any field — others recompute live.
