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Molecule
Minodronic Acid
CAS: 180064-38-4 · C9H12N2O7P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 180064-38-4
- Molecular Formula
- C9H12N2O7P2
- Molecular Mass
- 322.15 g/mol
Identifiers
CAS Registry Number
180064-38-4
SMILES
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChI Key
VMMKGHQPQIEGSQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
Names and Synonyms
- Minodronic Acid Synonym
- Phosphonic acid, P,P′-(1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis- Synonym
- Phosphonic acid, (1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis- Synonym
- Imidazo[1,2-a]pyridine, phosphonic acid deriv. Synonym
- P,P′-(1-Hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis[phosphonic acid] Synonym
- YH 529 Synonym
- YM 529 Synonym
- Minodronic acid Synonym
- ONO 5920 Synonym
- BPH 261 Synonym
- Recalbon Synonym
- Bonoteo Synonym
- [1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethylidene]bisphosphonic acid Synonym
- (1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonicacid Synonym
- 1-Hydroxy-2-(Imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.15 g/mol | CAS Common Chemistry |
| 322.15000000000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Minodronic_acid | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)C(O)(CC1=CN=C2C=CC=CN21)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=VMMKGHQPQIEGSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Minodronic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.58999999999997 Ų | RDKit |
| 152.59 Ų | RDKit | |
| LogP | -0.12170000000000009 | RDKit |
| -0.1217 | RDKit | |
| Molar Refractivity | 67.93400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 322.01197398399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 322.15 g/mol. Edit any field — others recompute live.
