2-[5-Methyl-3-(trifluoromethyl)-1-pyrazolyl]acetic acid - ≥97% , CAS No.345637-71-0

CAS: 345637-71-0 Cat. No.: A635888 Molecular Weight: 208.14 EC Number: 673-159-2 PubChem CID: 596118

GRADE & PURITY ≥97%

Synonyms

A6079 | (5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid, AldrichCPR | 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid | HMS1513C18 | BRN 0797662 | EN300-83477 | 2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid | [5-Methyl-3-(triflu

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

A6079 | (5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid, AldrichCPR | 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid | HMS1513C18 | BRN 0797662 | EN300-83477 | 2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacid | [5-Methyl-3-(triflu

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1CC(=O)O)C(F)(F)F
• IUPAC Name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• InChIKey: RBHQAIFXLJIFFM-UHFFFAOYSA-N
• INCHI: 1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)11-12(4)3-6(13)14/h2H,3H2,1H3,(H,13,14)
• Isomeric SMILES: CC1=CC(=NN1CC(=O)O)C(F)(F)F
• Alternate CAS: 345637-71-0
• PubChem CID: 596118
• Molecular Weight: 208.14

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: Pyrazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 208.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 208.046 Da
• Monoisotopic Mass: 208.046 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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