Back to Search
Alendronic Acid
CAS: 66376-36-1 | C4H13NO7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66376-36-1
Molecular Formula:
C4H13NO7P2
Molecular Mass:
249.10 g/mol
Names and Synonyms:
Alendronic Acid
Phosphonic acid, P,P′-(4-amino-1-hydroxybutylidene)bis-
Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-
P,P′-(4-Amino-1-hydroxybutylidene)bis[phosphonic acid]
Alendronic acid
4-Amino-1-hydroxybutane-1,1-diphosphonic acid
4-Amino-1-hydroxybutane-1,1-diphosphonate
4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid)
4-Amino-1-hydroxybutane-1,1-diyldiphosphonic acid
ABDP
BPH 1
4-Amino-1-hydroxybutane-1,1-bisphosphonic acid
Marvil
Identifiers:
SMILES:
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI:
InChI=1S/C4H13NO7P2/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)
Key Properties
Melting Point
234 °C (decomp)
CAS Common Chemistry
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 | 249.10 g/mol | CAS Common Chemistry |
| 249.096 g/mol | RDKit | |
| 249.016725016 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)C(O)(CCCN)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H13NO7P2/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=OGSPWJRAVKPPFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C (decomp) | CAS Common Chemistry |
| Name | Alendronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | -1.2731999999999999 | RDKit |
| Molar Refractivity | 47.32640000000002 | RDKit |
