2-Phenyl-1,2,3,4-tetrahydroquinoxaline - ≥95% , CAS No.5021-47-6

CAS: 5021-47-6 Cat. No.: P467308 Molecular Weight: 210.27 EC Number: 694-758-5 PubChem CID: 13790490

GRADE & PURITY ≥95%

Synonyms

AKOS005255909 | 2-Phenyl-1,2,3,4-tetrahydroquinoxaline | 2-Phenyl-1,2,3,4-tetrahydro-quinoxaline | DTXSID70549512 | Z1389345725 | SCHEMBL14720366 | EN300-7493906 | FT-0754524 | 2-Phenyl-1,2,3,4-tetrahydroquinoxaline, 95% | MFCD08692528

Storage

Room temperature

Specifications

Synonyms

AKOS005255909 | 2-Phenyl-1, 2, 3, 4-tetrahydroquinoxaline | 2-Phenyl-1, 2, 3, 4-tetrahydro-quinoxaline | DTXSID70549512 | Z1389345725 | SCHEMBL14720366 | EN300-7493906 | FT-0754524 | 2-Phenyl-1, 2, 3, 4-tetrahydroquinoxaline, 95% | MFCD08692528

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(NC2=CC=CC=C2N1)C3=CC=CC=C3
• IUPAC Name: 2-phenyl-1,2,3,4-tetrahydroquinoxaline
• InChIKey: GMCNTPSVIZBYSH-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14/h1-9,14-16H,10H2
• Isomeric SMILES: C1C(NC2=CC=CC=C2N1)C3=CC=CC=C3
• WGK Germany: 3
• PubChem CID: 13790490
• Molecular Weight: 210.27

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: Aralkylamines Benzene and substituted derivatives Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - 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: 210.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.116 Da
• Monoisotopic Mass: 210.116 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 223.000
• 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