1-(6-Bromopyridin-2-yl)azetidine-3-carboxylic acid - ≥95% , CAS No.1289386-69-1

CAS: 1289386-69-1 Cat. No.: B1021873 Peso molecular: 257.087 PubChem CID: 66519850

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: C1C(CN1C2=NC(=CC=C2)Br)C(=O)O
• IUPAC Name: 1-(6-bromopyridin-2-yl)azetidine-3-carboxylic acid
• InChIKey: ZPLNUHDGBKVSEH-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrN2O2/c10-7-2-1-3-8(11-7)12-4-6(5-12)9(13)14/h1-3,6H,4-5H2,(H,13,14)
• PubChem CID: 66519850
• Peso molecular: 257.087

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Azetidinecarboxylic acids Aminopyridines and derivatives 2-halopyridines Imidolactams Aryl bromides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - 2-halopyridine - Aminopyridine - Azetidinecarboxylic acid - Aryl bromide - Aryl halide - Imidolactam - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azetidine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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: 257.079 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 255.985 Da
• Monoisotopic Mass: 255.985 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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