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Zoledronic Acid
CAS: 118072-93-8 | C5H10N2O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118072-93-8
Molecular Formula:
C5H10N2O7P2
Molecular Mass:
272.09 g/mol
Names and Synonyms:
Zoledronic Acid
Phosphonic acid, P,P′-[1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-
[1-Hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid
(1-Hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
1-Hydroxy-2-(1-imidazolyl)ethane-1,1-diphosphonic acid
Phosphonic acid, [1-hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis-
P,P′-[1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene]bis[phosphonic acid]
(1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid
Zoledronic acid
CGP 42446
Zoledronate
Zometa
1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene-1,1-bisphosphonic acid
ZOL 446
2-(Imidazol-1-yl)-1-hydroxy-1,1′-ethylidenediphosphonic acid
BPH 91
Reclast
Orazol
Aclasta
Identifiers:
SMILES:
O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
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)
Key Properties
Melting Point
237-240 °C
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 | 272.09 g/mol | CAS Common Chemistry |
| 271.99632392 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 153.10999999999999 Ų | RDKit |
| LogP | -1.1154000000000002 | RDKit |
| Molar Refractivity | 51.26500000000003 | RDKit |
