{1-hydroxy-1-[hydroxy(sodiooxy)phosphoryl]-2-(pyridin-3-yl)ethyl}phosphonic acid

• ChemBase ID: 72674
• Molecular Formular: C7H10NNaO7P2
• Molecular Mass: 305.094092
• Monoisotopic Mass: 304.98301921
• SMILES: c1cncc(c1)CC(P(=O)(O)O[Na])(O)P(=O)(O)O
• Canonical SMILES: [Na]OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
• InChI: InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1
• InChIKey: DRFDPXKCEWYIAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-1-[hydroxy(sodiooxy)phosphoryl]-2-(pyridin-3-yl)ethyl}phosphonic acid
• IUPAC Traditional name: 1-hydroxy-1-[hydroxy(sodiooxy)phosphoryl]-2-(pyridin-3-yl)ethylphosphonic acid
• Synonyms: Actonel; Risedronate sodium

Database IDs

• CAS Number: 115436-72-1
• PubChem SID: 162037595
• PubChem CID: 4194514

CALCULATED PROPERTIES

• Acid pKa: 0.92520416
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.7265506
• LogD (pH = 7.4): -5.952672
• Log P: -2.634825
• Molar Refractivity: 55.9103 cm^3
• Polarizability: 24.467617 Å^3
• Polar Surface Area: 137.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Sodium salt

DETAILS

Selleck Chemicals - S1428

Research Area: Metabolic Disease
Biological Activity:
Risedronate sodium is a bisphosphonate used to strengthen bone, treat or prevent osteoporosis, and treat Paget's disease of bone.