(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid

• ChemBase ID: 128409
• Molecular Formular: C9H12N2O7P2
• Molecular Mass: 322.148302
• Monoisotopic Mass: 322.01197399
• SMILES: O=P(O)(O)C(O)(P(=O)(O)O)Cc1cnc2ccccn12
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)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)
• InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid
• IUPAC Traditional name: minodronic acid
• Synonyms: (1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid; Minodronate; YM 529; Minodronic acid

Database IDs

• CAS Number: 180064-38-4
• MDL Number: MFCD00890772
• PubChem SID: 162222716
• PubChem CID: 130956
• CHEMBL: 319144
• Chemspider ID: 115805
• Wikipedia Title: Minodronic_acid

CALCULATED PROPERTIES

• Acid pKa: 0.67721444
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.379465
• LogD (pH = 7.4): -6.7224746
• Log P: -3.4886603
• Molar Refractivity: 69.0375 cm^3
• Polarizability: 26.405563 Å^3
• Polar Surface Area: 152.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%