1-(2-Hydroxyphenyl)-4-(tert-butoxycarbonyl)piperazine - ≥95% , CAS No.313657-51-1

CAS: 313657-51-1 Cat. No.: P726085 Peso molecular: 278.35 PubChem CID: 11543684

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=CC=C2O
• IUPAC Name: tert-butyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
• InChIKey: YSJQUDZWTWSGNT-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18/h4-7,18H,8-11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2O
• PubChem CID: 11543684
• Peso molecular: 278.35

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Piperazine carboxylic acids o-Aminophenols Dialkylarylamines Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Piperazine-1-carboxylic acid - Aminophenol - O-aminophenol - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 278.350 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 278.163 Da
• Monoisotopic Mass: 278.163 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 333.000
• 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