3-iodo-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid - ≥98% , CAS No.1190322-96-3

CAS: 1190322-96-3 Cat. No.: I931513 PubChem CID: 53412690

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC2=C1NC=C2I)C(=O)O
• IUPAC Name: 3-iodo-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
• InChIKey: KHACXLWAYAEFBC-UHFFFAOYSA-N
• INCHI: 1S/C8H5IN2O2/c9-5-3-10-6-1-4(8(12)13)2-11-7(5)6/h1-3,10H,(H,12,13)
• Isomeric SMILES: C1=C(C=NC2=C1NC=C2I)C(=O)O
• Alternate CAS: 1190322-96-3
• PubChem CID: 53412690

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: Hydroxypyridines Heterocyclic fatty acids Halogenated fatty acids Branched fatty acids Unsaturated fatty acids Substituted pyrroles Heteroaromatic compounds Amino acids Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Iodoalkenes Dialkylamines Carboxylic acids Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Hydroxypyridine - Heterocyclic fatty acid - Halogenated fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid - Amino acid or derivatives - Azacycle - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Imine - Amine - Aromatic heteropolycyclic 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

• Molecular Weight: 288.040 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 287.94 Da
• Monoisotopic Mass: 287.94 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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