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Minodronic Acid
CAS: 180064-38-4 | C9H12N2O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
180064-38-4
Molecular Formula:
C9H12N2O7P2
Molecular Mass:
322.15 g/mol
Names and Synonyms:
Minodronic Acid
Phosphonic acid, P,P′-(1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-
Phosphonic acid, (1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-
Imidazo[1,2-a]pyridine, phosphonic acid deriv.
P,P′-(1-Hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis[phosphonic acid]
YH 529
YM 529
Minodronic acid
ONO 5920
BPH 261
Recalbon
Bonoteo
[1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethylidene]bisphosphonic acid
(1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonicacid
1-Hydroxy-2-(Imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diphosphonic acid
Identifiers:
SMILES:
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
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)
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 | 322.15 g/mol | CAS Common Chemistry |
| 322.15000000000003 g/mol | RDKit | |
| 322.01197398399995 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 |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.58999999999997 Ų | RDKit |
| LogP | -0.12170000000000009 | RDKit |
| Molar Refractivity | 67.93400000000001 | RDKit |
