Acetyl phosphate - ≥95% , CAS No.590-54-5

CAS: 590-54-5 Cat. No.: A1073603 分子式: C₂H₅O₅P 分子量: 140.030

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(=O)OP(=O)(O)O
• IUPAC Name: phosphono acetate
• InChIKey: LIPOUNRJVLNBCD-UHFFFAOYSA-N
• INCHI: 1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)
• 分子量: 140.030

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Acyl phosphates
          • Level6 Acyl monophosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Acyl phosphates
• Direct Parent: Acyl monophosphates
• Alternative Parents: Acetate salts Monocarboxylic acids and derivatives Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl monophosphate - Acetate salt - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.
• External Descriptors: acyl monophosphate

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

化学的性質と物理的性質

• 分子量: 140.030 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 139.987 Da
• Monoisotopic Mass: 139.987 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 133.000
• 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