tert-butyl Methyl(3-(piperazin-1-yl)propyl)carbamate - ≥95% , CAS No.1313712-68-3

CAS: 1313712-68-3 Cat. No.: T1039882 Peso molecular: 257.370 Número EC: 169-894-9

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)N(C)CCCN1CCNCC1
• IUPAC Name: tert-butyl N-methyl-N-(3-piperazin-1-ylpropyl)carbamate
• InChIKey: HAEMTQZTYRRCLI-UHFFFAOYSA-N
• INCHI: 1S/C13H27N3O2/c1-13(2,3)18-12(17)15(4)8-5-9-16-10-6-14-7-11-16/h14H,5-11H2,1-4H3
• Peso molecular: 257.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpiperazines
• Alternative Parents: Carbamate esters Trialkylamines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpiperazine - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl 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: 257.370 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 257.21 Da
• Monoisotopic Mass: 257.21 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 257.000
• 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