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

CAS: 951625-93-7 Cat. No.: M178470 Peso molecular: 210.62

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504770985
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770985
• Sonrisas canónicas: 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)
• Isómeros SMILES: COC(=O)C1=CN=C2C(=C1Cl)C=CN2
• Peso molecular: 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
    • Clase Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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