tert-Butyl 4-(2-chloronicotinoyl)piperazine-1-carboxylate - ≥95% , CAS No.551921-02-9

CAS: 551921-02-9 Cat. No.: T1068750 Molecular Weight: 325.790

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(N=CC=C2)Cl
• IUPAC Name: tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate
• InChIKey: FTDQBRORZZFGGM-UHFFFAOYSA-N
• INCHI: 1S/C15H20ClN3O3/c1-15(2,3)22-14(21)19-9-7-18(8-10-19)13(20)11-5-4-6-17-12(11)16/h4-6H,7-10H2,1-3H3
• Molecular Weight: 325.790

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Pyridinecarboxylic acids and derivatives 2-halopyridines Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Pyridine carboxylic acid or derivatives - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous halide - Carbamic acid ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 325.790 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 325.119 Da
• Monoisotopic Mass: 325.119 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• 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