DL-Glyceraldehyde 3-phosphate diethyl acetal barium salt , CAS No.93965-35-6

CAS: 93965-35-6 Cat. No.: D341915 Molecular Weight: 379.49 EC Number: 300-986-5

Synonyms

3,3-Diethoxy-1,2-propanediol 1-phosphate barium salt | DL-GLYCERALDEHYDE-3-PHOSPHATE DIETHYLACETAL BARIUM SALT | barium(2+);(3,3-diethoxy-2-hydroxypropyl) phosphate | HY-131921 | Barium 3,3-diethoxy-2-hydroxypropyl phosphate | EINECS 300-986-5 | DTXSID209

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3, 3-Diethoxy-1, 2-propanediol 1-phosphate barium salt | DL-GLYCERALDEHYDE-3-PHOSPHATE DIETHYLACETAL BARIUM SALT | barium(2+);(3, 3-diethoxy-2-hydroxypropyl) phosphate | HY-131921 | Barium 3, 3-diethoxy-2-hydroxypropyl phosphate | EINECS 300-986-5 | DTXSID209

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.

Names and Identifiers

• Canonical Smiles: CCOC(C(COP(=O)([O-])[O-])O)OCC.[Ba+2]
• IUPAC Name: barium(2+);(3,3-diethoxy-2-hydroxypropyl) phosphate
• InChIKey: OCALAXUAYOULKA-UHFFFAOYSA-L
• INCHI: 1S/C7H17O7P.Ba/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11;/h6-8H,3-5H2,1-2H3,(H2,9,10,11);/q;+2/p-2
• Isomeric SMILES: CCOC(C(COP(=O)([O-])[O-])O)OCC.[Ba+2]
• Molecular Weight: 379.49
• Reaxy-Rn: 22453690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22453690&ln=

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: Alkyl phosphates
• Alternative Parents: Secondary alcohols Acetals Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyl phosphate - Secondary alcohol - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl phosphates. These are organic compounds containing a phosphate group that is linked to one or more alkyl chains.
• 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

• Solubility: Partially soluble in water (50 mg/ml).
• Molecular Weight: 379.490 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 379.961 Da
• Monoisotopic Mass: 379.961 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 186.000
• 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

XLogP3