3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid - ≥96% , CAS No.500011-86-9

CAS: 500011-86-9 Cat. No.: B193592 Molecular Weight: 302.51 EC Number: 481-150-8

GRADE & PURITY ≥96%

Synonyms

1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)- | 3-bromo-1-(3- chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid | 3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid | FORBXGROTPOMEH-UHFFFAOYSA-N | 5-bromo-2-(3-chloropyridin-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)- | 3-bromo-1-(3- chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid | 3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid | FORBXGROTPOMEH-UHFFFAOYSA-N | 5-bromo-2-(3-chloropyridin-

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 504766567
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766567
• Canonical Smiles: C1=CC(=C(N=C1)N2C(=CC(=N2)Br)C(=O)O)Cl
• IUPAC Name: 5-bromo-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylic acid
• InChIKey: FORBXGROTPOMEH-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16)
• Isomeric SMILES: C1=CC(=C(N=C1)N2C(=CC(=N2)Br)C(=O)O)Cl
• Molecular Weight: 302.51
• Reaxy-Rn: 11247920
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11247920&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Pyrazole carboxylic acids and derivatives Aryl chlorides Aryl bromides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrazolylpyridine - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Aryl bromide - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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: 302.510 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 300.925 Da
• Monoisotopic Mass: 300.925 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 281.000
• 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