5-Bromo-4-iodopyridine-3-carboxylic acid - ≥96% , CAS No.491588-98-8

CAS: 491588-98-8 Cat. No.: B170571 Molecular Weight: 327.9 EC Number: 663-121-3

GRADE & PURITY ≥96%

Synonyms

DDILUXVGWWORKX-UHFFFAOYSA-N | AKOS016012844 | FT-0745359 | GS-6108 | SCHEMBL16694995 | 3-Pyridinecarboxylic acid, 5-bromo-4-iodo- | 5-Bromo-4-iodonicotinic acid | MFCD11656277 | 5-Bromo-4-iodonicotinicacid | 5-Bromo-4-iodopyridine-3-carboxylic acid | DTXS

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DDILUXVGWWORKX-UHFFFAOYSA-N | AKOS016012844 | FT-0745359 | GS-6108 | SCHEMBL16694995 | 3-Pyridinecarboxylic acid, 5-bromo-4-iodo- | 5-Bromo-4-iodonicotinic acid | MFCD11656277 | 5-Bromo-4-iodonicotinicacid | 5-Bromo-4-iodopyridine-3-carboxylic acid | DTXS

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light, Argon charged

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: 504771272
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771272
• Canonical Smiles: C1=C(C(=C(C=N1)Br)I)C(=O)O
• IUPAC Name: 5-bromo-4-iodopyridine-3-carboxylic acid
• InChIKey: DDILUXVGWWORKX-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrINO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
• Isomeric SMILES: C1=C(C(=C(C=N1)Br)I)C(=O)O
• WGK Germany: 3
• Molecular Weight: 327.9
• Reaxy-Rn: 9191631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9191631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Polyhalopyridines 1-carboxy-2-haloaromatic compounds Aryl iodides Aryl bromides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 1-carboxy-2-haloaromatic compound - Polyhalopyridine - Aryl bromide - Aryl halide - Aryl iodide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organoiodide - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 327.900 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 326.839 Da
• Monoisotopic Mass: 326.839 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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