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Risedronate
CAS: 105462-24-6 | C7H11NO7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105462-24-6
Molecular Formula:
C7H11NO7P2
Molecular Mass:
283.11 g/mol
Names and Synonyms:
Risedronate
Phosphonic acid, P,P′-[1-hydroxy-2-(3-pyridinyl)ethylidene]bis-
Phosphonic acid, [1-hydroxy-2-(3-pyridinyl)ethylidene]bis-
P,P′-[1-Hydroxy-2-(3-pyridinyl)ethylidene]bis[phosphonic acid]
Risedronic acid
Risedronate
NE 58019
1-Hydroxy-2-(3-pyridinyl)ethylidene bisphosphonic acid
1-Hydroxy-2-pyrid-3-ylethylidene-1,1-bisphosphonic acid
1-Hydroxy-2-(3-pyridyl)ethylidene-1,1-diphosphonic acid
BPH 2
Benet
[1-Hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
1-Hydroxy-2-(3-pyridinyl)ethane-1,1-diphosphonic acid
Identifiers:
SMILES:
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChI:
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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 | 283.11 g/mol | CAS Common Chemistry |
| 283.113 g/mol | RDKit | |
| 283.001074952 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)C(O)(CC=1C=NC=CC1)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Risedronate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 148.18 Ų | RDKit |
| LogP | -0.3744000000000002 | RDKit |
| Molar Refractivity | 56.979000000000035 | RDKit |
