methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate - ≥97% , CAS No.951625-93-7

CAS: 951625-93-7 Cat. No.: M178470 Molecular Weight: 210.62

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504770985
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770985
• Canonical Smiles: COC(=O)C1=CN=C2C(=C1Cl)C=CN2
• IUPAC Name: methyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• InChIKey: VMEYNNIKJFNFDS-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClN2O2/c1-14-9(13)6-4-12-8-5(7(6)10)2-3-11-8/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=CN=C2C(=C1Cl)C=CN2
• Molecular Weight: 210.62
• Reaxy-Rn: 22396932
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22396932&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 Aryl chlorides Vinylogous halides Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous halide - Methyl ester - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - 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: 210.620 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 210.02 Da
• Monoisotopic Mass: 210.02 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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