Alendronic Acid-d6 (Major) - ≥98% , CAS No.1035437-39-8

CAS: 1035437-39-8 Cat. No.: A1288700 Molecular Weight: 255.13 PubChem CID: 42601640

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
• IUPAC Name: (4-amino-2,2,3,3,4,4-hexadeuterio-1-hydroxy-1-phosphonobutyl)phosphonic acid
• InChIKey: OGSPWJRAVKPPFI-NMFSSPJFSA-N
• INCHI: 1S/C4H13NO7P2/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)/i1D2,2D2,3D2
• Isomeric SMILES: [2H]C([2H])(C([2H])([2H])C(O)(P(=O)(O)O)P(=O)(O)O)C([2H])([2H])N
• PubChem CID: 42601640
• Molecular Weight: 255.13

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 Organophosphorus compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - Organophosphonic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - 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

Chemical and Physical Properties

• Molecular Weight: 255.130 g/mol
• XLogP3: -6.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 255.054 Da
• Monoisotopic Mass: 255.054 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1