(-)-O,O′-Dibenzoyl-L-tartaric acid monohydrate - ≥98% , CAS No.62708-56-9

CAS: 62708-56-9 Cat. No.: D120023 Molecular Weight: 376.31 Beilstein Registry Number: 4065263 EC Number: 613-072-9

GRADE & PURITY ≥98%

Synonyms

Dibenzoyl L-tartaric acid monohydrate | MFCD00149119 | AM81404 | (2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate | AC8307 | AKOS016842540 | (-)-O,O'-Dibenzoyl-L-tartaric acid hydrate | (2r,3r)-(-)-dibenzoyl-l-tartaric acid monohydrate | (2R,3R)-2,3-bis(b

Storage

Room temperature

Shipped In

Normal

Overview

(-)-O,O′-Dibenzoyl-L-tartaric acid monohydrate may be used as a chiral resolving agent for the resolution of racemic bioactive compounds such as (±)-3-(3-hydroxyphenyl)-N-(1-propyl)-piperidine and (±)-2-(5,6-dimethoxy-1,2,3,4-tetrahydro-1-naphthyl)-imidazoline to isolate the corresponding (-)-enantiomeric forms.

Specifications

Synonyms

Dibenzoyl L-tartaric acid monohydrate | MFCD00149119 | AM81404 | (2R, 3R)-2, 3-dibenzoyloxybutanedioic acid;hydrate | AC8307 | AKOS016842540 | (-)-O, O'-Dibenzoyl-L-tartaric acid hydrate | (2r, 3r)-(-)-dibenzoyl-l-tartaric acid monohydrate | (2R, 3R)-2, 3-bis(b

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767028
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767028
• Canonical Smiles: C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O.O
• IUPAC Name: (2R,3R)-2,3-dibenzoyloxybutanedioic acid;hydrate
• InChIKey: DXDIHODZARUBLA-DTPOWOMPSA-N
• INCHI: 1S/C18H14O8.H2O/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;/h1-10,13-14H,(H,19,20)(H,21,22);1H2/t13-,14-;/m1./s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O.O
• WGK Germany: 3
• Molecular Weight: 376.31
• Beilstein: 4065263
• Reaxy-Rn: 14618915
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14618915&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: Benzoyl derivatives Monosaccharides Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Monosaccharide - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic 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: Soluble in methanol, acetone and organic solvents. Slightly soluble in water.
• Sensitivity: Moisture sensitive.
• Specific Rotation[α]: -108.5° (C=1,EtOH)
• Melt Point(°C): 90-92°C
• Molecular Weight: 376.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 376.079 Da
• Monoisotopic Mass: 376.079 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 483.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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