tert-Butyl (2-((5-cyanopyridin-2-yl)amino)ethyl)carbamate - ≥98% , CAS No.477290-49-6

CAS: 477290-49-6 Cat. No.: T953774 Molecular Weight: 262.310

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)NCCNC1=NC=C(C=C1)C#N
• IUPAC Name: tert-butyl N-[2-[(5-cyanopyridin-2-yl)amino]ethyl]carbamate
• InChIKey: XGMSBDDXDDUVOW-UHFFFAOYSA-N
• INCHI: 1S/C13H18N4O2/c1-13(2,3)19-12(18)16-7-6-15-11-5-4-10(8-14)9-17-11/h4-5,9H,6-7H2,1-3H3,(H,15,17)(H,16,18)
• Molecular Weight: 262.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Carbamate esters Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Aminopyridine - Secondary aliphatic/aromatic amine - Imidolactam - Carbamic acid ester - Heteroaromatic compound - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Cyanide - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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

Chemical and Physical Properties

• Molecular Weight: 262.310 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 262.143 Da
• Monoisotopic Mass: 262.143 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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