Tert-butyl 7-bromo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate - ≥98% , CAS No.1781570-26-0

CAS: 1781570-26-0 Cat. No.: T954787 EC Number: 882-227-2 PubChem CID: 84645479

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)N1CCNC2=C1C=C(C=C2)Br
• IUPAC Name: tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
• InChIKey: IAFNDCQGIBCFLA-UHFFFAOYSA-N
• INCHI: 1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-7-6-15-10-5-4-9(14)8-11(10)16/h4-5,8,15H,6-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCNC2=C1C=C(C=C2)Br
• Alternate CAS: 1781570-26-0
• PubChem CID: 84645479

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Benzenoids Carbamate esters Organic carbonic acids and derivatives Vinyl bromides Dialkylamines Bromoalkenes Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Azacycle - Bromoalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl bromide - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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: 313.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 312.047 Da
• Monoisotopic Mass: 312.047 Da
• Topological Polar Surface Area: 41.600 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