Tert-butyl 3-(pyridin-3-yl)piperazine-1-carboxylate - ≥98% , CAS No.886771-02-4

CAS: 886771-02-4 Cat. No.: T1048381 Molecular Weight: 263.34 EC Number: 830-604-7 PubChem CID: 4990080

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)N1CCNC(C1)C2=CN=CC=C2
• IUPAC Name: tert-butyl 3-pyridin-3-ylpiperazine-1-carboxylate
• InChIKey: YTZNVXDPMKDFHB-UHFFFAOYSA-N
• INCHI: 1S/C14H21N3O2/c1-14(2,3)19-13(18)17-8-7-16-12(10-17)11-5-4-6-15-9-11/h4-6,9,12,16H,7-8,10H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCNC(C1)C2=CN=CC=C2
• PubChem CID: 4990080
• Molecular Weight: 263.34

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: Piperazine carboxylic acids Aralkylamines Pyridines and derivatives Heteroaromatic compounds Carbamate esters Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - Piperazine-1-carboxylic acid - Aralkylamine - Pyridine - Carbamic acid ester - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - 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: 263.340 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.163 Da
• Monoisotopic Mass: 263.163 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1