2-Oxo-2-(2-phenylindolizin-3-yl)acetic acid - ≥95% , CAS No.892691-05-3

CAS: 892691-05-3 Cat. No.: O1035145 Molecular Weight: 265.26 PubChem CID: 16476982

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C(=O)O
• IUPAC Name: 2-oxo-2-(2-phenylindolizin-3-yl)acetic acid
• InChIKey: UWWMXLAAHUBULN-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO3/c18-15(16(19)20)14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-17(12)14/h1-10H,(H,19,20)
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C(=O)O
• PubChem CID: 16476982
• Molecular Weight: 265.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Indolizines Aryl ketones Pyridines and derivatives Benzene and substituted derivatives Alpha-keto acids and derivatives Heteroaromatic compounds Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - Indolizine - Pyrrolopyridine - Aryl ketone - Alpha-keto acid - Monocyclic benzene moiety - Keto acid - Benzenoid - Pyridine - Alpha-hydroxy ketone - Heteroaromatic compound - Ketone - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN 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: 265.260 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 265.074 Da
• Monoisotopic Mass: 265.074 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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