(alphaR,2S)-alpha-(Aminomethyl)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol , CAS No.303176-42-3

CAS: 303176-42-3 Cat. No.: A1298628 Peso molecular: 211.23 PubChem CID: 11458498

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C=CC(=C2)F)OC1C(CN)O
• IUPAC Name: (1R)-2-amino-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
• InChIKey: XEWOKAJCYBGRTK-KOLCDFICSA-N
• INCHI: 1S/C11H14FNO2/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13/h2,4-5,9,11,14H,1,3,6,13H2/t9-,11+/m1/s1
• Isómeros SMILES: C1CC2=C(C=CC(=C2)F)O[C@@H]1[C@@H](CN)O
• PubChem CID: 11458498
• Peso molecular: 211.23

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: 1-benzopyrans
• Alternative Parents: Aralkylamines Alkyl aryl ethers Benzenoids Aryl fluorides Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Secondary alcohol - 1,2-aminoalcohol - Ether - Oxacycle - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Alcohol - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-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: 211.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.101 Da
• Monoisotopic Mass: 211.101 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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