Alendronate sodium trihydrate - ≥97% , CAS No.121268-17-5

CAS: 121268-17-5 Cat. No.: A115345 Molecular Weight: 325.12 EC Number: 601-766-4

GRADE & PURITY ≥97%

Synonyms

AB09896 | ALENDRONATE SODIUM HYDRATE [JAN] | ALENDRONATE SODIUM SALT TRIHYDRATE | Indium, foil, 8mm disks, thickness 0.02mm, 99.8% | sodium trihydrogen 4-amino-1-hydroxybutylidenediphosphonate trihydrate | UNII-2UY4M2U3RA | (4-Amino-1-hydroxybutylidene)bi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

It's odorless and tasteless.Alendronate sodium trihydrate is a bone resorption inhibitor, farnesyl diphosphate synthase inhibitor and CD45 protein tyrosine phosphatase inhibitor.

Specifications

Synonyms

AB09896 | ALENDRONATE SODIUM HYDRATE [JAN] | ALENDRONATE SODIUM SALT TRIHYDRATE | Indium, foil, 8mm disks, thickness 0.02mm, 99.8% | sodium trihydrogen 4-amino-1-hydroxybutylidenediphosphonate trihydrate | UNII-2UY4M2U3RA | (4-Amino-1-hydroxybutylidene)bi

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Alendronate sodium trihydrate is a bone resorption inhibitor; farnesyl diphosphate synthase inhibitor (IC50 = 460 nM); CD45 protein tyrosine phosphatase inhibitor.Potent bone resorption inhibitor. Inhibits farnesyl synthase (IC 50 = 460 nM) and the isopre

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769639
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769639
• Canonical Smiles: C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]
• IUPAC Name: sodium;(4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate;trihydrate
• InChIKey: DCSBSVSZJRSITC-UHFFFAOYSA-M
• INCHI: 1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
• Isomeric SMILES: C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]
• WGK Germany: 3
• RTECS: SZ6523500
• Molecular Weight: 325.12
• Reaxy-Rn: 13434693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13434693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Organic phosphonic acids Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - Organophosphonic acid - Organic alkali metal salt - Amine - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic sodium salt - Organic salt - Organic zwitterion - Primary amine - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
• External Descriptors: hydrate - organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAW264.7 (28094 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat & moisture sensitive
• Molecular Weight: 325.120 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 325.03 Da
• Monoisotopic Mass: 325.03 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

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