2-oxo-1H,2H,3H-pyrrolo[2,3-b]pyridine-5-carboxylic acid - ≥97% , CAS No.1260665-66-4

CAS: 1260665-66-4 Cat. No.: O173092 Molecular Weight: 178.147 EC Number: 867-102-2

GRADE & PURITY ≥97%

Synonyms

1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid,2,3-dihydro-2-oxo- | SCHEMBL5893559 | 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 2,3-dihydro-2-oxo- | 1h-pyrrolo[2,3-b]pyridine-5-carboxylic acid,2,3-dihydro-2-oxo- | 2-OXO-2,3-DIHYDRO-1H-PYRROLO[2,3-B]PYRIDINE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Pyrrolo[2, 3-b]pyridine-5-carboxylicacid, 2, 3-dihydro-2-oxo- | SCHEMBL5893559 | 1H-Pyrrolo[2, 3-b]pyridine-5-carboxylic acid, 2, 3-dihydro-2-oxo- | 1h-pyrrolo[2, 3-b]pyridine-5-carboxylic acid, 2, 3-dihydro-2-oxo- | 2-OXO-2, 3-DIHYDRO-1H-PYRROLO[2, 3-B]PYRIDINE

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(NC1=O)N=CC(=C2)C(=O)O
• IUPAC Name: 2-oxo-1,3-dihydropyrrolo[2,3-b]pyridine-5-carboxylic acid
• InChIKey: BYZOIYCXPDKZRR-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O3/c11-6-2-4-1-5(8(12)13)3-9-7(4)10-6/h1,3H,2H2,(H,12,13)(H,9,10,11)
• Isomeric SMILES: C1C2=C(NC1=O)N=CC(=C2)C(=O)O
• Molecular Weight: 178.147
• Reaxy-Rn: 38881310
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38881310&ln=

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: Pyridinecarboxylic acids Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - 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: 178.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.038 Da
• Monoisotopic Mass: 178.038 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 254.000
• 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