(4S)-6-Fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-amine - ≥95% , CAS No.235423-03-7

CAS: 235423-03-7 Cat. No.: S1281145 Peso molecular: 195.23

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: CC1(C[C@@H](C2=C(O1)C=CC(=C2)F)N)C
• IUPAC Name: (4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-amine
• InChIKey: LLWCBPNSRBRTGN-VIFPVBQESA-N
• INCHI: 1S/C11H14FNO/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5,9H,6,13H2,1-2H3/t9-/m0/s1
• Peso molecular: 195.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Aralkylamines Alkyl aryl ethers Benzenoids Aryl fluorides Oxacyclic compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Ether - Oxacycle - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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: 195.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 195.106 Da
• Monoisotopic Mass: 195.106 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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