Tert-butyl 4-(7-hydroxynaphthalen-1-yl)piperazine-1-carboxylate - ≥95% , CAS No.846033-00-9

CAS: 846033-00-9 Cat. No.: T953876 Peso molecular: 328.400

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)N1CCN(CC1)C2=CC=CC3=C2C=C(C=C3)O
• IUPAC Name: tert-butyl 4-(7-hydroxynaphthalen-1-yl)piperazine-1-carboxylate
• InChIKey: IUXYRKGJIBXFAA-UHFFFAOYSA-N
• INCHI: 1S/C19H24N2O3/c1-19(2,3)24-18(23)21-11-9-20(10-12-21)17-6-4-5-14-7-8-15(22)13-16(14)17/h4-8,13,22H,9-12H2,1-3H3
• Peso molecular: 328.400

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-arylpiperazines
• Alternative Parents: Naphthols and derivatives Piperazine carboxylic acids Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - 2-naphthol - Naphthalene - Piperazine-1-carboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 328.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 328.179 Da
• Monoisotopic Mass: 328.179 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 440.000
• 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