(5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone monohydrochloride - ≥97% , CAS No.323196-43-6

CAS: 323196-43-6 Cat. No.: R469084 Molecular Weight: 254.76 EC Number: 625-207-9 PubChem CID: 16217983

GRADE & PURITY ≥97%

Synonyms

AKOS015901364 | MFCD08276839 | (5R)-2,2,3-Trimethyl-5-phenylmethyl-4-imidazolidinone monohydrochloride | (5R)-5-benzyl-2,2,3-trimethylimidazolidin-4-one;hydrochloride | D82970 | (5R)-(+)-2,2,3-Trimethyl-5-benzyl-4-imidazolidinone monohydrochloride, 97% |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Description

Used in first highly enantioselective organocatalytic Diels-Alder reaction and 1,3-dipolar addition.

Specifications

Synonyms

AKOS015901364 | MFCD08276839 | (5R)-2, 2, 3-Trimethyl-5-phenylmethyl-4-imidazolidinone monohydrochloride | (5R)-5-benzyl-2, 2, 3-trimethylimidazolidin-4-one;hydrochloride | D82970 | (5R)-(+)-2, 2, 3-Trimethyl-5-benzyl-4-imidazolidinone monohydrochloride, 97% |

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

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768305
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768305
• Canonical Smiles: CC1(NC(C(=O)N1C)CC2=CC=CC=C2)C.Cl
• IUPAC Name: (5R)-5-benzyl-2,2,3-trimethylimidazolidin-4-one;hydrochloride
• InChIKey: YIYFEXGDFJLJGM-RFVHGSKJSA-N
• INCHI: 1S/C13H18N2O.ClH/c1-13(2)14-11(12(16)15(13)3)9-10-7-5-4-6-8-10;/h4-8,11,14H,9H2,1-3H3;1H/t11-;/m1./s1
• Isomeric SMILES: CC1(N[C@@H](C(=O)N1C)CC2=CC=CC=C2)C.Cl
• WGK Germany: 3
• PubChem CID: 16217983
• Molecular Weight: 254.76

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 Quaternary ammonium salts Lactams Azacyclic compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Quaternary ammonium salt - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic salt - Organic cation - 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

• Specific Rotation[α]: +67°， c = 1 in H2O
• Melt Point(°C): 157 - 161 °C
• Molecular Weight: 254.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 254.119 Da
• Monoisotopic Mass: 254.119 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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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