2-Amino-3-(4-bromo-1H-indol-3-yl)propanoic acid - ≥98% , CAS No.25796-04-7

CAS: 25796-04-7 Cat. No.: A726246 Peso molecular: 283.12 PubChem CID: 11748029

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: -0.5

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)Br)C(=CN2)CC(C(=O)O)N
• IUPAC Name: 2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid
• InChIKey: OFKIVYVSESEHFZ-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)
• Isómeros SMILES: C1=CC2=C(C(=C1)Br)C(=CN2)CC(C(=O)O)N
• PubChem CID: 11748029
• Peso molecular: 283.12

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: 3-alkylindoles Alpha amino acids Aralkylamines Substituted pyrroles Aryl bromides Benzenoids Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Organic oxides Organobromides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Aryl halide - Substituted pyrrole - Aryl bromide - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - 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: 283.120 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282 Da
• Monoisotopic Mass: 282 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 275.000
• 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