4-Boc-1-(1,4-benzodioxan-2-ylcarbonyl)piperazine - ≥95% , CAS No.1076199-22-8

CAS: 1076199-22-8 Cat. No.: B1061363 Peso molecular: 348.39 PubChem CID: 45038393

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)C(=O)C2COC3=CC=CC=C3O2
• IUPAC Name: tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxylate
• InChIKey: VGZNAIDAUTTZNO-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)16(21)15-12-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-12H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2COC3=CC=CC=C3O2
• PubChem CID: 45038393
• Peso molecular: 348.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Piperazine carboxylic acids Alkyl aryl ethers Para dioxins Benzenoids Tertiary carboxylic acid amides Carbamate esters Tertiary amines Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Piperazine-1-carboxylic acid - Alkyl aryl ether - 1,4-diazinane - Para-dioxin - Piperazine - Benzenoid - Carbamic acid ester - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 348.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 348.169 Da
• Monoisotopic Mass: 348.169 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1