1-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)piperazine hydrochloride - ≥95% , CAS No.95591-80-3

CAS: 95591-80-3 Cat. No.: D967268 EC Number: 118-951-6 PubChem CID: 2758366

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)S(=O)(=O)C2=CC3=C(C=C2)OCCO3.Cl
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
• InChIKey: FINYXLXQJZAQPM-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O4S.ClH/c15-19(16,14-5-3-13-4-6-14)10-1-2-11-12(9-10)18-8-7-17-11;/h1-2,9,13H,3-8H2;1H
• Isomeric SMILES: C1CN(CCN1)S(=O)(=O)C2=CC3=C(C=C2)OCCO3.Cl
• PubChem CID: 2758366

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Piperazines Para dioxins Organosulfonamides Benzenoids Sulfonyls Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - 1,4-diazinane - Para-dioxin - Piperazine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Azacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 320.790 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 320.06 Da
• Monoisotopic Mass: 320.06 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 402.000
• 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: 2

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