Methyl 5-chloro-1H-pyrrole-2-carboxylate - ≥95% , CAS No.1757-31-9

CAS: 1757-31-9 Cat. No.: M587682 Molecular Weight: 159.57

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(N1)Cl
• IUPAC Name: methyl 5-chloro-1H-pyrrole-2-carboxylate
• InChIKey: YXDKRRSLSSBHFH-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(N1)Cl
• Molecular Weight: 159.57
• Reaxy-Rn: 472438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472438&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Substituted pyrroles Aryl chlorides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
• 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: 159.570 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.009 Da
• Monoisotopic Mass: 159.009 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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