Captopril bromo analog - ≥95% , CAS No.80629-35-2

CAS: 80629-35-2 Cat. No.: C1007944 Fórmula: C₉H₁₄BrNO₃ Peso molecular: 264.12 PubChem CID: 12760206

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC(CBr)C(=O)N1CCCC1C(=O)O

IUPAC Name

(2S)-1-[(2S)-3-bromo-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

InChIKey

SJYSAVFKJLHJHP-RQJHMYQMSA-N

INCHI

1S/C9H14BrNO3/c1-6(5-10)8(12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-,7+/m1/s1

SMILES isoméricas

C[C@H](CBr)C(=O)N1CCC[C@H]1C(=O)O

PubChem CID

12760206

Peso molecular

264.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Proline or derivatives - N-acyl-l-alpha-amino acid - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl bromide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline 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

Propriedades químicas e físicas

• Peso molecular: 264.120 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 263.016 Da
• Monoisotopic Mass: 263.016 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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