N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride - ≥95% , CAS No.90609-93-1

CAS: 90609-93-1 Cat. No.: N1039845 Molecular Weight: 201.650 EC Number: 828-523-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=CC2=C(C=C1)OCCO2.Cl
• IUPAC Name: N-methyl-2,3-dihydro-1,4-benzodioxin-6-amine;hydrochloride
• InChIKey: MYAMRGRIEXIPDC-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2.ClH/c1-10-7-2-3-8-9(6-7)12-5-4-11-8;/h2-3,6,10H,4-5H2,1H3;1H
• Molecular Weight: 201.650

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: Secondary alkylarylamines Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Para-dioxin - Benzenoid - Ether - Oxacycle - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - 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: 201.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.056 Da
• Monoisotopic Mass: 201.056 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• 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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