tert-Butyl 3-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate - ≥98% , CAS No.144657-68-1

CAS: 144657-68-1 Cat. No.: T1036979 Molecular Weight: 266.720

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=C(C2=C1N=CC=C2)CCl
• IUPAC Name: tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
• InChIKey: QNZOXNXWZZILHS-UHFFFAOYSA-N
• INCHI: 1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7H2,1-3H3
• Molecular Weight: 266.720

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: Pyrrole carboxylic acids and derivatives Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Pyrrole-1-carboxylic acid or derivatives - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - 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: 266.720 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 266.082 Da
• Monoisotopic Mass: 266.082 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• 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