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Molecule
Ibandronate
CAS: 114084-78-5 · C9H23NO7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114084-78-5
- Molecular Formula
- C9H23NO7P2
- Molecular Mass
- 319.23 g/mol
Identifiers
CAS Registry Number
114084-78-5
SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI Key
MPBVHIBUJCELCL-UHFFFAOYSA-N
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
Names and Synonyms
- Ibandronate Synonym
- Phosphonic acid, P,P′-[1-hydroxy-3-(methylpentylamino)propylidene]bis- Synonym
- Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis- Synonym
- P,P′-[1-Hydroxy-3-(methylpentylamino)propylidene]bis[phosphonic acid] Synonym
- [1-Hydroxy-3-(methylpentylamino)propylidene]diphosphonic acid Synonym
- Ibandronic acid Synonym
- Ibandronate Synonym
- BPH 24 Synonym
- [1-Hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid Synonym
- (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonicacid Synonym
- Iasibon Synonym
- Destara Synonym
- Bondenza Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.23 g/mol | CAS Common Chemistry |
| 319.23100000000005 g/mol | RDKit | |
| 319.231 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)C(O)(CCN(C)CCCCC)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MPBVHIBUJCELCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C (decomp) | CAS Common Chemistry |
| Name | Ibandronate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.53 Ų | RDKit |
| LogP | 0.4999999999999996 | RDKit |
| 0.5 | RDKit | |
| Molar Refractivity | 70.67700000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 319.09497533599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 319.23 g/mol. Edit any field — others recompute live.
