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Molecule
Alendronic Acid
CAS: 66376-36-1 · C4H13NO7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66376-36-1
- Molecular Formula
- C4H13NO7P2
- Molecular Mass
- 249.10 g/mol
Identifiers
CAS Registry Number
66376-36-1
SMILES
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChI Key
OGSPWJRAVKPPFI-UHFFFAOYSA-N
InChI
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
Names and Synonyms
- Alendronic Acid Synonym
- Phosphonic acid, P,P′-(4-amino-1-hydroxybutylidene)bis- Synonym
- Phosphonic acid, (4-amino-1-hydroxybutylidene)bis- Synonym
- P,P′-(4-Amino-1-hydroxybutylidene)bis[phosphonic acid] Synonym
- Alendronic acid Synonym
- 4-Amino-1-hydroxybutane-1,1-diphosphonic acid Synonym
- 4-Amino-1-hydroxybutane-1,1-diphosphonate Synonym
- 4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid) Synonym
- 4-Amino-1-hydroxybutane-1,1-diyldiphosphonic acid Synonym
- ABDP Synonym
- BPH 1 Synonym
- 4-Amino-1-hydroxybutane-1,1-bisphosphonic acid Synonym
- Marvil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.10 g/mol | CAS Common Chemistry |
| 249.096 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)C(O)(CCCN)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C (decomp) | CAS Common Chemistry |
| Name | Alendronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 161.30999999999997 Ų | RDKit |
| 161.31 Ų | RDKit | |
| LogP | -1.2731999999999999 | RDKit |
| -1.2732 | RDKit | |
| Molar Refractivity | 47.32640000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 249.016725016 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
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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 = 249.10 g/mol. Edit any field — others recompute live.
