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Molecule
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
Identifiers
CAS Registry Number
105462-24-6
SMILES
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChI Key
IIDJRNMFWXDHID-UHFFFAOYSA-N
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)
Names and Synonyms
- Risedronate Synonym
- Phosphonic acid, P,P′-[1-hydroxy-2-(3-pyridinyl)ethylidene]bis- Synonym
- Phosphonic acid, [1-hydroxy-2-(3-pyridinyl)ethylidene]bis- Synonym
- P,P′-[1-Hydroxy-2-(3-pyridinyl)ethylidene]bis[phosphonic acid] Synonym
- Risedronic acid Synonym
- Risedronate Synonym
- NE 58019 Synonym
- 1-Hydroxy-2-(3-pyridinyl)ethylidene bisphosphonic acid Synonym
- 1-Hydroxy-2-pyrid-3-ylethylidene-1,1-bisphosphonic acid Synonym
- 1-Hydroxy-2-(3-pyridyl)ethylidene-1,1-diphosphonic acid Synonym
- BPH 2 Synonym
- Benet Synonym
- [1-Hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid Synonym
- 1-Hydroxy-2-(3-pyridinyl)ethane-1,1-diphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.11 g/mol | CAS Common Chemistry |
| 283.113 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 |
| -0.3744 | RDKit | |
| Molar Refractivity | 56.979000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 283.001074952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 283.11 g/mol. Edit any field — others recompute live.
