methyl 2-bromo-6H-thieno(2,3-b)pyrrole-5-carboxylate - ≥95% , CAS No.1803604-59-2

CAS: 1803604-59-2 Cat. No.: M933141 Molecular Weight: 260.110 EC Number: 832-564-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(N1)SC(=C2)Br
• IUPAC Name: methyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate
• InChIKey: SORDGAKAVQODMJ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO2S/c1-12-8(11)5-2-4-3-6(9)13-7(4)10-5/h2-3,10H,1H3
• Molecular Weight: 260.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrroles
• Alternative Parents: Pyrrole carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Substituted pyrroles Aryl bromides Methyl esters Heteroaromatic compounds Azoles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thienopyrrole - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Aryl halide - Aryl bromide - Heteroaromatic compound - Methyl ester - Thiophene - Pyrrole - Azole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
• 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: 260.110 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 258.93 Da
• Monoisotopic Mass: 258.93 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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