(R)-(−)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid - ≥96% , CAS No.900503-36-8

CAS: 900503-36-8 Cat. No.: R468222 Molecular Weight: 270.25 EC Number: 693-755-6

GRADE & PURITY ≥96%

Synonyms

(R)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid salt | DTXSID60458821 | 4-IMidazolidinone,2-(1,1-diMethylethyl)-3-Methyl-,(2R)-,2,2,2-trifluoroacetate | (R)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid | (R)-2-(tert-Bu

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Description

Highly selective organocatalyst for 1,3-dipolar addition and Friedel-Crafts alkylation.

Specifications

Synonyms

(R)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid salt | DTXSID60458821 | 4-IMidazolidinone, 2-(1, 1-diMethylethyl)-3-Methyl-, (2R)-, 2, 2, 2-trifluoroacetate | (R)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid | (R)-2-(tert-Bu

Specifications & Purity

≥96%

Legal Information

适用美国专利 6, 369, 243 和相关专利。仅供研究使用。

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1NCC(=O)N1C.C(=O)(C(F)(F)F)O
• IUPAC Name: (2R)-2-tert-butyl-3-methylimidazolidin-4-one;2,2,2-trifluoroacetic acid
• InChIKey: HKHKOEMMPVPVOS-OGFXRTJISA-N
• INCHI: 1S/C8H16N2O.C2HF3O2/c1-8(2,3)7-9-5-6(11)10(7)4;3-2(4,5)1(6)7/h7,9H,5H2,1-4H3;(H,6,7)/t7-;/m1./s1
• Isomeric SMILES: CC(C)(C)[C@@H]1NCC(=O)N1C.C(=O)(C(F)(F)F)O
• WGK Germany: 2
• Molecular Weight: 270.25
• Reaxy-Rn: 14751517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14751517&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 Tertiary carboxylic acid amides Alpha-halocarboxylic acids Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Alpha-amino acid or derivatives - Imidazolidinone - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Imidazolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Alkyl fluoride - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Carbonyl group - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Aliphatic 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: 270.250 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 270.119 Da
• Monoisotopic Mass: 270.119 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 255.000
• 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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