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

CAS: 138844-81-2 Cat. No.: S161425 Peso molecular: 341.21 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥90%(T)

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%(T)

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]
• WGK Alemania: 3
• RTECS: SZ8563300
• CAS alternativo: 114084-78-5
• PubChem CID: 23670359
• Peso molecular: 341.21
• Reaxy-Rn: 14511791

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Sensibilidad: Heat Sensitive
• Peso molecular: 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

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