1-(2-Chloroethyl)-1H-pyrrole-2,3-dicarboxylic acid - ≥95% , CAS No.944709-39-1

CAS: 944709-39-1 Cat. No.: C1010261 PubChem CID: 24820555

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C(=C1C(=O)O)C(=O)O)CCCl
• IUPAC Name: 1-(2-chloroethyl)pyrrole-2,3-dicarboxylic acid
• InChIKey: FLMNQXCXLLLKCQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO4/c9-2-4-10-3-1-5(7(11)12)6(10)8(13)14/h1,3H,2,4H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=CN(C(=C1C(=O)O)C(=O)O)CCCl
• Alternate CAS: 944709-39-1
• PubChem CID: 24820555

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives
        • Level5 Pyrrole carboxylic acids
          • Level6 Pyrrole 2-carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Pyrrole carboxylic acids
• Direct Parent: Pyrrole 2-carboxylic acids
• Alternative Parents: Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Alkyl halide - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2.
• 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: 217.600 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 217.014 Da
• Monoisotopic Mass: 217.014 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 245.000
• 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