Benzodioxan-2-carboxamidine hydrochloride - ≥95% , CAS No.85084-36-2

CAS: 85084-36-2 Cat. No.: B1290618 Peso molecular: 214.65 PubChem CID: 2737432

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(OC2=CC=CC=C2O1)C(=N)N.Cl
• IUPAC Name: 2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
• InChIKey: DIKAJUNTROULED-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2.ClH/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8;/h1-4,8H,5H2,(H3,10,11);1H
• Isómeros SMILES: C1C(OC2=CC=CC=C2O1)C(=N)N.Cl
• PubChem CID: 2737432
• Peso molecular: 214.65

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: Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Carboximidamides Carboxamidines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Para-dioxin - Benzenoid - Amidine - Carboxylic acid amidine - Ether - Carboximidamide - Oxacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organic nitrogen compound - 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: 214.650 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 214.051 Da
• Monoisotopic Mass: 214.051 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 208.000
• 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: 2

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