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| CAS No.: | 127657-42-5 |
|---|---|
| Name: | MINODRONATE |
| Molecular Structure: | |
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| Formula: | C9H12N2O7P2 |
| Molecular Weight: | 322.149 |
| Synonyms: | [1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid); |
| Density: | 1.97 g/cm3 |
| PSA: | 172.21000 |
| LogP: | -0.12170 |
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Specification
The [1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid), with the CAS registry number of 127657-42-5, is also known as Phosphonic acid, (1-hydroxy-2-imidazo[1,2-a]pyridin-3-ylethylidene)bis-. It belongs to the product category of API. Its molecular formula is C9H12N2O7P2 and molecular weight is 322.149. What's more, its IUPAC name is (1-Hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid.
Physical properties about the [1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid) are: (1)ACD/LogP: -2.32; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 9; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 117.21 Å2; (11)Index of Refraction: 1.744; (12)Molar Refractivity: 66.14 cm3; (13)Molar Volume: 163.2 cm3; (14)Surface Tension: 124.3 dyne/cm; (15)Density: 1.97 g/cm3.
Uses: it is used to produce other chemicals. For example, it is used to produce [1-Hydroxy-1-phosphono-2-(5,6,7,8-tetrahydro-imidazo[1,2-a]pyridin-3-yl)-ethyl]-phosphonic acid. This reaction needs reagent H2. The reaction time is 1.5 h. The yield is about 61.0 %.
![The [1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid) is used to produce [1-Hydroxy-1-phosphono-2-(5,6,7,8-tetrahydro-imidazo[1,2-a]pyridin-3-yl)-ethyl]-phosphonic acid](/UserFilesUpload/Uses of [1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid).png)
You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)C(O)(P(=O)(O)O)Cc1cnc2ccccn12
(2) InChI: InChI=1/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)
(3) InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYAW