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Molecule
Zoledronic Acid
CAS: 118072-93-8 · C5H10N2O7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118072-93-8
- Molecular Formula
- C5H10N2O7P2
- Molecular Mass
- 272.09 g/mol
Identifiers
CAS Registry Number
118072-93-8
SMILES
O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChI Key
XRASPMIURGNCCH-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
Names and Synonyms
- Zoledronic Acid Synonym
- Phosphonic acid, P,P′-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis- Synonym
- [1-Hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid Synonym
- (1-Hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid Synonym
- 1-Hydroxy-2-(1-imidazolyl)ethane-1,1-diphosphonic acid Synonym
- Phosphonic acid, [1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis- Synonym
- P,P′-[1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis[phosphonic acid] Synonym
- (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid Synonym
- Zoledronic acid Synonym
- CGP 42446 Synonym
- Zoledronate Synonym
- Zometa Synonym
- 1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene-1,1-bisphosphonic acid Synonym
- ZOL 446 Synonym
- 2-(Imidazol-1-yl)-1-hydroxy-1,1′-ethylidenediphosphonic acid Synonym
- BPH 91 Synonym
- Reclast Synonym
- Orazol Synonym
- Aclasta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.09 g/mol | CAS Common Chemistry |
| 273.098 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)C(O)(CN1C=NC=C1)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-240 °C | CAS Common Chemistry |
| Name | Zoledronic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 153.10999999999999 Ų | RDKit |
| 153.11 Ų | RDKit | |
| LogP | -1.1154000000000002 | RDKit |
| -1.1154 | RDKit | |
| Molar Refractivity | 51.26500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 271.99632392 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.
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MW = 272.09 g/mol. Edit any field — others recompute live.
