Methyl 3-bromo-1H-pyrazole-5-carboxylate - ≥97% , CAS No.2246373-43-1

CAS: 2246373-43-1 Cat. No.: M588240 Peso molecular: 205.01 Número EC: 877-345-6

GRADE & PURITY ≥97%

Synonyms

SY024058 | 2246373-43-1 | Methyl 5-bromo-1H-pyrazole-3-carboxylate | STL557717 | A857239 | SCHEMBL20517628 | Methyl 3-bromo-1H-pyrazole-5-carboxylate | D70033 | DTXSID40855692 | methyl5-bromo-1H-pyrazole-3-carboxylate | 1H-Pyrazole-3-carboxylic acid, 5-br

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SY024058 | 2246373-43-1 | Methyl 5-bromo-1H-pyrazole-3-carboxylate | STL557717 | A857239 | SCHEMBL20517628 | Methyl 3-bromo-1H-pyrazole-5-carboxylate | D70033 | DTXSID40855692 | methyl5-bromo-1H-pyrazole-3-carboxylate | 1H-Pyrazole-3-carboxylic acid, 5-br

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=NNC(=C1)Br
• IUPAC Name: methyl 5-bromo-1H-pyrazole-3-carboxylate
• InChIKey: RLDJSZKPUPTTNO-UHFFFAOYSA-N
• INCHI: 1S/C5H5BrN2O2/c1-10-5(9)3-2-4(6)8-7-3/h2H,1H3,(H,7,8)
• Isómeros SMILES: COC(=O)C1=NNC(=C1)Br
• Peso molecular: 205.01
• Reaxy-Rn: 33766853
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33766853&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Aryl bromides Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
• 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

Propiedades químicas y físicas

• Peso molecular: 205.010 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 203.953 Da
• Monoisotopic Mass: 203.953 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 142.000
• 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