3,3-Diphosphonopropanoic acid - ≥98% , CAS No.4775-92-2

CAS: 4775-92-2 Cat. No.: D1237491 Fórmula: C₃H₈O₈P₂ Peso molecular: 234.04

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C(C(P(=O)(O)O)P(=O)(O)O)C(=O)O
• IUPAC Name: 3,3-diphosphonopropanoic acid
• InChIKey: GODCLGCOHHTLHX-UHFFFAOYSA-N
• INCHI: 1S/C3H8O8P2/c4-2(5)1-3(12(6,7)8)13(9,10)11/h3H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)
• Peso molecular: 234.04

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 Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Bisphosphonate - Organophosphonic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 234.040 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 233.969 Da
• Monoisotopic Mass: 233.969 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• Isotope Atom Count: 0
• 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