5-Cyano-DL-tryptophan - ≥98% , CAS No.2089602-82-2

CAS: 2089602-82-2 Cat. No.: C1309747 PubChem CID: 24802060

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1C#N)C(=CN2)CC(C(=O)O)N
• IUPAC Name: 2-amino-3-(5-cyano-1H-indol-3-yl)propanoic acid
• InChIKey: RWUVZHFIVNNDBO-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O2/c13-5-7-1-2-11-9(3-7)8(6-15-11)4-10(14)12(16)17/h1-3,6,10,15H,4,14H2,(H,16,17)
• Isómeros SMILES: C1=CC2=C(C=C1C#N)C(=CN2)CC(C(=O)O)N
• CAS alternativo: 139393-02-5
• PubChem CID: 24802060

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Alpha amino acids 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole 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

Propiedades químicas y físicas

• Peso molecular: 229.230 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 229.085 Da
• Monoisotopic Mass: 229.085 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 349.000
• 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