Tert-butyl (1-(2-aminopyridin-3-yl)-4-methylpiperidin-4-yl)carbamate , CAS No.1874279-28-3

CAS: 1874279-28-3 Cat. No.: T1021750 Peso molecular: 306.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(CCN(CC1)C2=C(N=CC=C2)N)NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[1-(2-aminopyridin-3-yl)-4-methylpiperidin-4-yl]carbamate
• InChIKey: XLWBGDBBPJQWNM-UHFFFAOYSA-N
• INCHI: 1S/C16H26N4O2/c1-15(2,3)22-14(21)19-16(4)7-10-20(11-8-16)12-6-5-9-18-13(12)17/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,18)(H,19,21)
• Peso molecular: 306.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Dialkylarylamines Methylpyridines Aminopyridines and derivatives 2-halopyridines Piperidines Imidolactams Heteroaromatic compounds Carbamate esters Trialkylamines Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Azacyclic compounds Amidines Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Aminopyridine - Imidolactam - Piperidine - Heteroaromatic compound - Carbamic acid ester - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Enamine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 306.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 306.206 Da
• Monoisotopic Mass: 306.206 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 386.000
• 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