(5S)-(−)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone dichloroacetic acid - ≥97% , CAS No.345358-20-5

CAS: 345358-20-5 Cat. No.: S469110 Molecular Weight: 347.24 EC Number: 693-344-1

GRADE & PURITY ≥97%

Synonyms

(5S)-2,2,3-Trimethyl-5-phenylmethyl-4-imidazolidinone dichloroacetic acid | SCHEMBL14760881 | YZRAPAXOLQHZSE-MERQFXBCSA-N | Dichloroacetic acid--(5S)-5-benzyl-2,2,3-trimethylimidazolidin-4-one (1/1) | (5S)-(-)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone di

Storage

Room temperature

Overview

Description

Utilized in the first example of organocatalytic enantioselective α-fluorination of aldehydes.

Specifications

Synonyms

(5S)-2, 2, 3-Trimethyl-5-phenylmethyl-4-imidazolidinone dichloroacetic acid | SCHEMBL14760881 | YZRAPAXOLQHZSE-MERQFXBCSA-N | Dichloroacetic acid--(5S)-5-benzyl-2, 2, 3-trimethylimidazolidin-4-one (1/1) | (5S)-(-)-2, 2, 3-Trimethyl-5-benzyl-4-imidazolidinone di

Specifications & Purity

≥97%

Legal Information

适用美国专利6, 369, 243 和相关专利。仅供研究使用。

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(NC(C(=O)N1C)CC2=CC=CC=C2)C.C(C(=O)O)(Cl)Cl
• IUPAC Name: (5S)-5-benzyl-2,2,3-trimethylimidazolidin-4-one;2,2-dichloroacetic acid
• InChIKey: YZRAPAXOLQHZSE-MERQFXBCSA-N
• INCHI: 1S/C13H18N2O.C2H2Cl2O2/c1-13(2)14-11(12(16)15(13)3)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,11,14H,9H2,1-3H3;1H,(H,5,6)/t11-;/m0./s1
• Isomeric SMILES: CC1(N[C@H](C(=O)N1C)CC2=CC=CC=C2)C.C(C(=O)O)(Cl)Cl
• WGK Germany: 3
• Molecular Weight: 347.24
• Reaxy-Rn: 19463656
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19463656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Imidazolidinones Benzene and substituted derivatives Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid or derivatives - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 347.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 346.085 Da
• Monoisotopic Mass: 346.085 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 330.000
• 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: 2

XLogP3