3-[(5-Carboxy-2,4-dichlorophenyl)sulfonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid - ≥90% , CAS No.1007930-95-1

CAS: 1007930-95-1 Cat. No.: C974166 Molecular Weight: 380.2 PubChem CID: 3763603

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1C2C1C(N(C2)S(=O)(=O)C3=C(C=C(C(=C3)C(=O)O)Cl)Cl)C(=O)O
• IUPAC Name: 3-(5-carboxy-2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• InChIKey: MGFHIQBDBPZGMV-UHFFFAOYSA-N
• INCHI: 1S/C13H11Cl2NO6S/c14-8-3-9(15)10(2-7(8)12(17)18)23(21,22)16-4-5-1-6(5)11(16)13(19)20/h2-3,5-6,11H,1,4H2,(H,17,18)(H,19,20)
• Isomeric SMILES: C1C2C1C(N(C2)S(=O)(=O)C3=C(C=C(C(=C3)C(=O)O)Cl)Cl)C(=O)O
• PubChem CID: 3763603
• Molecular Weight: 380.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Bicyclic amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Bicyclic amino acids and derivatives
• Alternative Parents: Dichlorobenzoic acids 2-halobenzoic acids 4-halobenzoic acids Alpha amino acids and derivatives Halobenzoic acids Benzenesulfonamides Piperidinecarboxylic acids Benzenesulfonyl compounds Pyrrolidine carboxylic acids 1-carboxy-2-haloaromatic compounds Dichlorobenzenes Benzoyl derivatives Organosulfonamides Aryl chlorides Vinylogous halides Sulfonyls Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - 2,4-dichlorobenzoic acid - Alpha-amino acid or derivatives - Benzenesulfonamide - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - 1-carboxy-2-haloaromatic compound - 1,3-dichlorobenzene - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Piperidine - Pyrrolidine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Vinylogous halide - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic amino acids and derivatives. These are sugar amino acids in which the amino acid is attached to or partly borne within a bicyclic ring system.
• 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

Chemical and Physical Properties

• Molecular Weight: 380.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 378.968 Da
• Monoisotopic Mass: 378.968 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1