5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester - Reagent grade , CAS No.928653-82-1

CAS: 928653-82-1 Cat. No.: C479776 Peso molecular: 252.7

GRADE & PURITY Reagent Grade

Synonyms

5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylic acidtert-butyl ester | TERT-BUTYL5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE | TERT-BUTYL 5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE | 5-Chloro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl est

Storage

Room temperature

Specifications

Sinónimos

5-Chloro-pyrrolo[2, 3-b]pyridine-1-carboxylic acidtert-butyl ester | TERT-BUTYL5-CHLORO-1H-PYRROLO[2, 3-B]PYRIDINE-1-CARBOXYLATE | TERT-BUTYL 5-CHLORO-1H-PYRROLO[2, 3-B]PYRIDINE-1-CARBOXYLATE | 5-Chloro-pyrrolo[2, 3-b]pyridine-1-carboxylic acid tert-butyl est

Especificaciones y pureza

Reagent grade

Información jurídica

Product of Adesis

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1C=CC2=CC(=CN=C21)Cl
• IUPAC Name: tert-butyl 5-chloropyrrolo[2,3-b]pyridine-1-carboxylate
• InChIKey: SNGGZUPWFCDVAO-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15/h4-7H,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1C=CC2=CC(=CN=C21)Cl
• Peso molecular: 252.7
• Reaxy-Rn: 31976587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31976587&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: Pyrrole carboxylic acids and derivatives Substituted pyrroles Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyrrole-1-carboxylic acid or derivatives - Aryl chloride - Aryl halide - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - 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: 252.690 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.067 Da
• Monoisotopic Mass: 252.067 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 303.000
• 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