tert-Butyl 4-(3-aminopyridin-4-yl)piperazine-1-carboxylate - ≥95% , CAS No.1023298-54-5

CAS: 1023298-54-5 Cat. No.: T1050991 Molecular Weight: 278.350 EC Number: 844-047-2

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)C2=C(C=NC=C2)N
• IUPAC Name: tert-butyl 4-(3-aminopyridin-4-yl)piperazine-1-carboxylate
• InChIKey: SSZANZXFYGCOGL-UHFFFAOYSA-N
• INCHI: 1S/C14H22N4O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15/h4-5,10H,6-9,15H2,1-3H3
• Molecular Weight: 278.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids Dialkylarylamines Aminopyridines and derivatives Heteroaromatic compounds Carbamate esters Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Dialkylarylamine - Aminopyridine - Pyridine - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 278.350 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 278.174 Da
• Monoisotopic Mass: 278.174 Da
• Topological Polar Surface Area: 71.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 335.000
• 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