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Strontium Ranelate
CAS: 135459-87-9 | C12H10N2O8SSr2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135459-87-9
Molecular Formula:
C12H10N2O8SSr2
Molecular Mass:
517.53 g/mol
Names and Synonyms:
Strontium Ranelate
3-Thiopheneacetic acid, 5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano-, strontium salt (1:2)
S 12911
Strontium ranelate
Protos
S 12911-2
Protelos
Distrontium renelate
Bivalos
Osseor
Strometta
Identifiers:
SMILES:
N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O.[Sr].[Sr]
InChI:
InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;
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 | 517.53 g/mol | CAS Common Chemistry |
| 517.5250000000001 g/mol | RDKit | |
| 517.8270104799999 g/mol | RDKit | |
| Canonical SMILES | [Sr].N#CC1=C(SC(C(=O)O)=C1CC(=O)O)N(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);; | CAS Common Chemistry |
| InChI Key | InChIKey=WJKLKWHUBHCSFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Strontium ranelate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 176.23 Ų | RDKit |
| LogP | -0.8409199999999994 | RDKit |
| Molar Refractivity | 86.32570000000004 | RDKit |
