Brobactam , CAS No.26631-90-3

CAS: 26631-90-3 Cat. No.: B1358104 EG-Nummer: 247-856-3 PubChem CID: 65754

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: CC1(C(N2C(S1)C(C2=O)Br)C(=O)O)C
• IUPAC Name: (2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: DAVPSCAAXXVSFU-ALEPSDHESA-N
• INCHI: 1S/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
• Isomere SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)Br)C(=O)O)C
• Alternative CAS-Nummer: 26631-90-3
• PubChem CID: 65754
• MeSH-Eintrag: 6 beta-bromopenicillanic acid;6-bromopenicillanic acid;6-bromopenicillanic acid, potassium salt, (2S-(2alpha,5alpha,6beta))-isomer;6-bromopenicillanic acid, sodium salt, (2S-(2alpha,5alpha,6beta))-isomer;brobactam

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Penams Thiazolidines Tertiary carboxylic acid amides Azetidines Azacyclic compounds Thiohemiaminal derivatives Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Alkyl bromides Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Penam - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Lactam - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Dialkylthioether - Thioether - Hemithioaminal - Organobromide - Organohalogen compound - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 280.140 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 278.956 Da
• Monoisotopic Mass: 278.956 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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