CAS No.180064-38-4,PHOSPHONIC ACID, (1-HYDROXY-2-IMIDAZO(1,2-A)PYRIDIN-3-YLETHYLIDENE)BIS- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	180064-38-4
Name:	PHOSPHONIC ACID, (1-HYDROXY-2-IMIDAZO(1,2-A)PYRIDIN-3-YLETHYLIDENE)BIS-

Formula:	C₉H₁₂N₂O₇P₂
Molecular Weight:	322.15
Synonyms:	1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-bis(phosphonic acid);Bonoteo;YH 529;
EINECS:	1592732-453-0
Density:	1.973 g/cm³
PSA:	172.21000
LogP:	-0.12170

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Specification

The IUPAC name of Minodronic acid is (1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid. With the CAS registry number 180064-38-4, it is also named as Phosphonic acid, (1-hydroxy-2-imidazo(1,2-a)pyridin-3-ylethylidene)bis-. The product's category is Drug Reagents, and the other registry number is 127657-42-5. Besides, it is a third-generation bisphosphonate drug. In addition, its molecular formula is C₉H₁₂N₂O₇P₂ and molecular weight is 322.15.

The other characteristics of Minodronic acid can be summarized as: (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)Polarizability: 26.22×10^-24cm³; (15)Surface Tension: 124.3 dyne/cm; (16)Density: 1.97 g/cm³.

People can use the following data to convert to the molecule structure.
(1) SMILES: C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
(2) 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)
(3) InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N