N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloroacetamide - ≥95% , CAS No.756859-07-1

CAS: 756859-07-1 Cat. No.: N982810 Molecular Weight: 319.580 EC Number: 998-090-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Br)NC(=O)CNC(=O)CCl
• IUPAC Name: N-(4-bromo-2-methylphenyl)-2-[(2-chloroacetyl)amino]acetamide
• InChIKey: APRUFSPQGDJZOF-UHFFFAOYSA-N
• INCHI: 1S/C11H12BrClN2O2/c1-7-4-8(12)2-3-9(7)15-11(17)6-14-10(16)5-13/h2-4H,5-6H2,1H3,(H,14,16)(H,15,17)
• Molecular Weight: 319.580

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
            • Level7 N-acyl-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 - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Anilides N-arylamides Toluenes Bromobenzenes Aryl bromides Chloroacetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Anilide - N-arylamide - Bromobenzene - Halobenzene - Toluene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Chloroacetamide - Secondary carboxylic acid amide - Carboxamide group - Organic oxide - Organobromide - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organochloride - Carbonyl group - Alkyl chloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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

• Molecular Weight: 319.580 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 317.977 Da
• Monoisotopic Mass: 317.977 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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