(R)-4-Chloro-3-hydroxybutyric Acid Ethyl Ester - ≥95% , CAS No.90866-33-4

CAS: 90866-33-4 Cat. No.: C108078 Molecular Weight: 166.6 EC Number: 626-176-4

GRADE & PURITY ≥95%

Synonyms

4-Chloro-3-hydroxybutyric acid ethyl ester, (3R)- | C1733 | (R)-4-Chloro-3-hydroxybutyric Acid Ethyl Ester | (R)-Ethyl 4-chloro-3-hydroxybutanoate | DTXSID20370313 | Ethyl (3R)-(+)-4-Chloro-3-hvdroxybutyrate | ZAJNMXDBJKCCAT-RXMQYKEDSA-N | AKOS007930015 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate is a chiral building block that can be used to prepare allyl stannane, a precursor for the total synthesis of macrolide iriomoteolide-1b.

Application：

Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate is a chiral building block that can be used:

1.To prepare allyl stannane, a precursor for the total synthesis of macrolide iriomoteolide-1b.

2.As a starting material for the synthesis of a chiral g-αmino acid fragment, which in turn is used to prepare the immunosuppressive agent FR252921.

Specifications

Synonyms

4-Chloro-3-hydroxybutyric acid ethyl ester, (3R)- | C1733 | (R)-4-Chloro-3-hydroxybutyric Acid Ethyl Ester | (R)-Ethyl 4-chloro-3-hydroxybutanoate | DTXSID20370313 | Ethyl (3R)-(+)-4-Chloro-3-hvdroxybutyrate | ZAJNMXDBJKCCAT-RXMQYKEDSA-N | AKOS007930015 |

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488192582
• Canonical Smiles: CCOC(=O)CC(CCl)O
• IUPAC Name: ethyl (3R)-4-chloro-3-hydroxybutanoate
• InChIKey: ZAJNMXDBJKCCAT-RXMQYKEDSA-N
• INCHI: 1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1
• Isomeric SMILES: CCOC(=O)C[C@H](CCl)O
• WGK Germany: 3
• Molecular Weight: 166.6
• Reaxy-Rn: 1703617
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1703617&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Secondary alcohols Chlorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Chlorohydrin - Halohydrin - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Alkyl chloride - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organochloride - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

• Refractive Index: 1.453
• Specific Rotation[α]: 14 ° (neat)
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 93-95°C
• Molecular Weight: 166.600 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 166.04 Da
• Monoisotopic Mass: 166.04 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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