2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid - ≥95% , CAS No.478677-93-9

CAS: 478677-93-9 Cat. No.: O1068860 Molecular Weight: 190.16 PubChem CID: 21912005

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(NC=C2C(=O)C(=O)O)N=C1
• IUPAC Name: 2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
• InChIKey: XKRQAICSWGTWRE-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2O3/c12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8/h1-4H,(H,10,11)(H,13,14)
• Isomeric SMILES: C1=CC2=C(NC=C2C(=O)C(=O)O)N=C1
• PubChem CID: 21912005
• Molecular Weight: 190.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Aryl ketones Substituted pyrroles Pyridines and derivatives Alpha-keto acids and derivatives Vinylogous amides Heteroaromatic compounds Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Aryl ketone - Alpha-keto acid - Keto acid - Pyridine - Substituted pyrrole - Alpha-hydroxy ketone - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 190.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 190.038 Da
• Monoisotopic Mass: 190.038 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 267.000
• 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