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Molecule
Strontium Ranelate
CAS: 135459-87-9 · C12H10N2O8SSr2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135459-87-9
- Molecular Formula
- C12H10N2O8SSr2
- Molecular Mass
- 517.53 g/mol
Identifiers
CAS Registry Number
135459-87-9
SMILES
N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O.[Sr].[Sr]
InChI Key
WJKLKWHUBHCSFS-UHFFFAOYSA-N
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);;
Names and Synonyms
- Strontium Ranelate Synonym
- 3-Thiopheneacetic acid, 5-[bis(carboxymethyl)amino]-2-carboxy-4-cyano-, strontium salt (1:2) Synonym
- S 12911 Synonym
- Strontium ranelate Synonym
- Protos Synonym
- S 12911-2 Synonym
- Protelos Synonym
- Distrontium renelate Synonym
- Bivalos Synonym
- Osseor Synonym
- Strometta Synonym
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 | |
| 523.443 g/mol | chempirical lib | |
| 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 |
| 164.21 Ų | chempirical lib | |
| LogP | -0.8409199999999994 | RDKit |
| -0.8409 | RDKit | |
| Molar Refractivity | 86.32570000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 517.525 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 517.53 g/mol. Edit any field — others recompute live.
