(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)acetic acid - ≥95% , CAS No.345637-67-4

CAS: 345637-67-4 Cat. No.: B1363013 Molecular Weight: 264.04 EC Number: 168-048-6 PubChem CID: 1230022

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1CC(=O)O)[N+](=O)[O-])Br
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetic acid
• InChIKey: JUGOZTZNWGFYHL-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrN3O4/c1-3-5(7)6(10(13)14)8-9(3)2-4(11)12/h2H2,1H3,(H,11,12)
• Isomeric SMILES: CC1=C(C(=NN1CC(=O)O)[N+](=O)[O-])Br
• PubChem CID: 1230022
• Molecular Weight: 264.04

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: Nitroaromatic compounds Aryl bromides Imidolactams Pyrazoles Heteroaromatic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Nitroaromatic compound - Aryl bromide - Aryl halide - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - C-nitro compound - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - 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: 264.030 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 262.954 Da
• Monoisotopic Mass: 262.954 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 256.000
• 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