(5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone dichloroacetic acid - ≥97% , CAS No.857303-87-8

CAS: 857303-87-8 Cat. No.: R469751 Peso molecular: 347.24

GRADE & PURITY ≥97%

Synonyms

DTXSID90463564 | (5R)-2,2,3-Trimethyl-5-phenylmethyl-4-imidazolidinone dichloroacetic acid | (5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone dichloroacetic acid | (5R)-5-benzyl-2,2,3-trimethylimidazolidin-4-one;2,2-dichloroacetic acid | (5R)-(+)-2,2,3

Storage

Room temperature

Descripción general

Description

(5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone dichloroacetic acid is a Macmillan imidazolidinone organocatalyst that can be used in the enantioselective organocatalytic α-fluorination of aldehydes and cyclic ketones.

Specifications

Sinónimos

DTXSID90463564 | (5R)-2, 2, 3-Trimethyl-5-phenylmethyl-4-imidazolidinone dichloroacetic acid | (5R)-(+)-2, 2, 3-Trimethyl-5-benzyl-4-imidazolidinone dichloroacetic acid | (5R)-5-benzyl-2, 2, 3-trimethylimidazolidin-4-one;2, 2-dichloroacetic acid | (5R)-(+)-2, 2, 3

Especificaciones y pureza

≥97%

Información jurídica

适用美国专利6, 369, 243 和相关专利。仅供研究使用。

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(NC(C(=O)N1C)CC2=CC=CC=C2)C.C(C(=O)O)(Cl)Cl
• IUPAC Name: (5R)-5-benzyl-2,2,3-trimethylimidazolidin-4-one;2,2-dichloroacetic acid
• InChIKey: YZRAPAXOLQHZSE-RFVHGSKJSA-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-;/m1./s1
• Isómeros SMILES: CC1(N[C@@H](C(=O)N1C)CC2=CC=CC=C2)C.C(C(=O)O)(Cl)Cl
• WGK Alemania: 3
• Peso molecular: 347.24
• Reaxy-Rn: 14581880
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14581880&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Alpha-halocarboxylic acids Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Alkyl chlorides
• Molecular Framework: Not available
• Substituents: Alpha-amino acid or derivatives - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Imidazolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organooxygen compound - Alkyl halide - Organohalogen compound - Organochloride - Alkyl chloride - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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

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