2-Deoxy-2,2-difluoro-D-erythro-ribofuranose-3,5-dibenzoate - ≥95% , CAS No.143157-22-6

CAS: 143157-22-6 Cat. No.: D353060 Molecular Weight: 378.33

GRADE & PURITY ≥95%

Synonyms

1173824-58-2 | [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate | 2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate | BS-49631 | C19H16F2O6 | 2-Deoxy-2,2-difluoro-d-erythropentofuranose 3,5-dibenzoate | 2-deoxy-2,2-difluoro-D-eryth

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

2-Deoxy-2,2-difluoro-D-erythro-ribofuranose-3,5-dibenzoate is an intermediate of the cytotoxic compound gemcitabine .

Specifications

Synonyms

1173824-58-2 | [(2R, 3R)-3-benzoyloxy-4, 4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate | 2-Deoxy-2, 2-difluoro-D-ribofuranose-3, 5-dibenzoate | BS-49631 | C19H16F2O6 | 2-Deoxy-2, 2-difluoro-d-erythropentofuranose 3, 5-dibenzoate | 2-deoxy-2, 2-difluoro-D-eryth

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766711
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766711
• Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)O)(F)F)OC(=O)C3=CC=CC=C3
• IUPAC Name: [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
• InChIKey: PRZDMMRKPZAYHW-QOYAAKSSSA-N
• INCHI: 1S/C19H16F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15,18,24H,11H2/t14-,15-,18?/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C(C(O2)O)(F)F)OC(=O)C3=CC=CC=C3
• Molecular Weight: 378.33
• Reaxy-Rn: 43890225
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43890225&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Pentoses Benzoyl derivatives Dicarboxylic acids and derivatives Oxolanes Hemiacetals Fluorohydrins Carboxylic acid esters Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Pentose monosaccharide - Benzoyl - Dicarboxylic acid or derivatives - Monosaccharide - Oxolane - Carboxylic acid ester - Fluorohydrin - Hemiacetal - Halohydrin - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Molecular Weight: 378.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 378.091 Da
• Monoisotopic Mass: 378.091 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 528.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1