N-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)alanine - ≥95% , CAS No.537049-19-7

CAS: 537049-19-7 Cat. No.: N1068494 Peso molecular: 246.31 PubChem CID: 135444058

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: CC(C(=O)O)N=C1C2=CC=CC=C2CC(N1)(C)C
• IUPAC Name: 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]propanoic acid
• InChIKey: ZVYICXMIPNSFIA-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18)
• Isómeros SMILES: CC(C(=O)O)N=C1C2=CC=CC=C2CC(N1)(C)C
• PubChem CID: 135444058
• Peso molecular: 246.31

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 Alpha amino acids and derivatives
            • Level7 Alanine 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 - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Dihydroisoquinolines Imidolactams Benzenoids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alanine or derivatives - Dihydroisoquinoline - Benzenoid - Imidolactam - Amidine - Carboxylic acid amidine - Carboxylic acid - Monocarboxylic acid or derivatives - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 246.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 246.137 Da
• Monoisotopic Mass: 246.137 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 363.000
• 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: 1