Tromethamine phosphate - ≥95% , CAS No.23001-39-0

CAS: 23001-39-0 Cat. No.: T1027975 EC Number: 870-939-6 PubChem CID: 19848425

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(CO)(COP(=O)(O)O)N)O
• IUPAC Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
• InChIKey: BRRRIZHWQMAVLQ-UHFFFAOYSA-N
• INCHI: 1S/C4H12NO6P/c5-4(1-6,2-7)3-11-12(8,9)10/h6-7H,1-3,5H2,(H2,8,9,10)
• Isomeric SMILES: C(C(CO)(COP(=O)(O)O)N)O
• Alternate CAS: 23001-39-0
• PubChem CID: 19848425

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphoethanolamines
• Alternative Parents: Monoalkyl phosphates 1,2-aminoalcohols Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Phosphoethanolamine - Monoalkyl phosphate - Alkyl phosphate - 1,2-aminoalcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
• 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: 201.120 g/mol
• XLogP3: -6.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 201.04 Da
• Monoisotopic Mass: 201.04 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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