[1-(3-Chloro-quinoxalin-2-yl)-piperidin-3-yl]-carbamic acid tert-butyl ester , CAS No.939986-91-1

CAS: 939986-91-1 Cat. No.: C947704 Molecular Weight: 362.86 PubChem CID: 45786624

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1CCCN(C1)C2=NC3=CC=CC=C3N=C2Cl
• IUPAC Name: tert-butyl N-[1-(3-chloroquinoxalin-2-yl)piperidin-3-yl]carbamate
• InChIKey: BIVNXCLFVVVPGD-UHFFFAOYSA-N
• INCHI: 1S/C18H23ClN4O2/c1-18(2,3)25-17(24)20-12-7-6-10-23(11-12)16-15(19)21-13-8-4-5-9-14(13)22-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,24)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1CCCN(C1)C2=NC3=CC=CC=C3N=C2Cl
• PubChem CID: 45786624
• Molecular Weight: 362.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Dialkylarylamines Aminopyrazines Piperidines Imidolactams Benzenoids Aryl chlorides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Dialkylarylamine - Aminopyrazine - Aryl chloride - Aryl halide - Piperidine - Pyrazine - Imidolactam - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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: 362.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 362.151 Da
• Monoisotopic Mass: 362.151 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 470.000
• 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