4-Amino-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one , CAS No.938522-32-8

CAS: 938522-32-8 Cat. No.: A966062 Peso molecular: 278.350

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2CN(CCC2=C1)C(=O)CCCN)OC
• IUPAC Name: 4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
• InChIKey: GFAHWMONVLNMBJ-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O3/c1-19-13-8-11-5-7-17(15(18)4-3-6-16)10-12(11)9-14(13)20-2/h8-9H,3-7,10,16H2,1-2H3
• Peso molecular: 278.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Tetrahydroisoquinolines Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gamma amino acid or derivatives - Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Organoheterocyclic compound - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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: 278.350 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 278.163 Da
• Monoisotopic Mass: 278.163 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 324.000
• 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: 1