Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate - ≥97% , CAS No.1072944-71-8

CAS: 1072944-71-8 Cat. No.: M179160 Molecular Weight: 219 EC Number: 173-229-8

GRADE & PURITY ≥97%

Synonyms

F8882-3802 | A895615 | SCHEMBL1140333 | Methyl 4-Bromopyrazole-1-acetate | Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate | DTXSID80650345 | 1H-Pyrazole-1-acetic acid, 4-bromo-, methyl ester | DS-2005 | SY101663 | FS-3532 | AKOS010264365 | Methyl (4-bromo-1H-p

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

F8882-3802 | A895615 | SCHEMBL1140333 | Methyl 4-Bromopyrazole-1-acetate | Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate | DTXSID80650345 | 1H-Pyrazole-1-acetic acid, 4-bromo-, methyl ester | DS-2005 | SY101663 | FS-3532 | AKOS010264365 | Methyl (4-bromo-1H-p

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770070
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770070
• Canonical Smiles: COC(=O)CN1C=C(C=N1)Br
• IUPAC Name: methyl 2-(4-bromopyrazol-1-yl)acetate
• InChIKey: YLIKWVCFKYAWBV-UHFFFAOYSA-N
• INCHI: 1S/C6H7BrN2O2/c1-11-6(10)4-9-3-5(7)2-8-9/h2-3H,4H2,1H3
• Isomeric SMILES: COC(=O)CN1C=C(C=N1)Br
• Molecular Weight: 219
• Reaxy-Rn: 41931285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41931285&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
            • Level7 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: Aryl bromides Pyrazoles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Aryl bromide - Aryl halide - Azole - Heteroaromatic compound - Methyl ester - Pyrazole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Sensitivity: Air & light & Moisture sensitive
• Molecular Weight: 219.040 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 217.969 Da
• Monoisotopic Mass: 217.969 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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