Sodium Ibandronate - ≥90%(T) , CAS No.138844-81-2

CAS: 138844-81-2 Cat. No.: S161425 Formule: C₉H₂₂NNaO₇P₂ Poids moléculaire: 341.21 Numéro CE: 682-157-0 PubChem CID: 23670359

GRADE & PURITY ≥90%(T)

Synonyms

Ibandronate sodium salt, >=97% (NMR), solid | Ibandronic Acid Sodium Salt | DTXCID6026618 | FT-0670252 | HMS3263M08 | Ibandronate sodium anhydrous | Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, monosodium salt, monohydrate | Ibandron

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Ibandronate Sodium is a highly potent nitrogen-containing bisphosphonate used for the treatment of osteoporosis.
An inhibitor of farnesyl diphosphate synthase (IC50 = 20 nM)

Specifications

Synonymes

Ibandronate sodium salt, >=97% (NMR), solid | Ibandronic Acid Sodium Salt | DTXCID6026618 | FT-0670252 | HMS3263M08 | Ibandronate sodium anhydrous | Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, monosodium salt, monohydrate | Ibandron

Spécifications et pureté

≥90%(T)

Mécanismes biochimiques et physiologiques

Ibandronate sodium inhibits farnesyl diphosphate synthase (IC50 = 20 nM). Ibandronate sodium is also a bone resorption inhibitor. It has been investigated for in vitro anti-tumor effects, such as apoptosis induction, inhibitor of cell growth, inhibition o

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥90%(T)

Noms et identifiants

• Pubchem Sid: 528769931
• Sourires canoniques: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
• IUPAC Name: sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
• InChIKey: LXLBEOAZMZAZND-UHFFFAOYSA-M
• INCHI: 1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
• Isomères SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
• WGK Allemagne: 3
• RTECS: SZ8563300
• CAS alternatif: 114084-78-5
• PubChem CID: 23670359
• Poids moléculaire: 341.21
• Reaxy-Rn: 14511791

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Organic phosphonic acids 1,3-aminoalcohols Trialkylamines Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - 1,3-aminoalcohol - Organophosphonic acid - Tertiary amine - Tertiary aliphatic amine - Organic alkali metal salt - Organic sodium salt - Organic salt - Organic zwitterion - Organic nitrogen compound - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - 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: Not available

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

Cibles associées (non humaines)

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water
• Sensibilité: Heat Sensitive
• Poids moléculaire: 341.210 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 341.077 Da
• Monoisotopic Mass: 341.077 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 377.000
• 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: 2

XLogP3