Tert-butyl 4-(2-aminoethyl)-1H-imidazole-1-carboxylate - ≥95% , CAS No.186700-06-1

CAS: 186700-06-1 Cat. No.: T993193 PubChem CID: 53249380

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1C=C(N=C1)CCN
• IUPAC Name: tert-butyl 4-(2-aminoethyl)imidazole-1-carboxylate
• InChIKey: PLBPXSOWZJBJAF-UHFFFAOYSA-N
• INCHI: 1S/C10H17N3O2/c1-10(2,3)15-9(14)13-6-8(4-5-11)12-7-13/h6-7H,4-5,11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1C=C(N=C1)CCN
• CAS alternativo: 186700-06-1
• PubChem CID: 53249380

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: 2-arylethylamines
• Alternative Parents: Carbonylimidazoles Aralkylamines N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-arylethylamine - Imidazole-1-carbonyl group - Aralkylamine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
• 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

Propiedades químicas y físicas

• Peso molecular: 211.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.132 Da
• Monoisotopic Mass: 211.132 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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