2-Amino-4-chloro-5-sulfamoylbenzoic acid - ≥95% , CAS No.3086-91-7

CAS: 3086-91-7 Cat. No.: A588661 Molecular Weight: 250.66 EC Number: 221-408-7

GRADE & PURITY ≥95%

Synonyms

ANTHRANILIC ACID, 4-CHLORO-5-SULFAMOYL- | L8S50ZY490 | 2-amino-5-(aminosulfonyl)-4-chlorobenzoic acid | SCHEMBL3040620 | 2-amino-4-chloro-5-sulfamoylbenzoic acid | B2694-106506 | CHEBI:143338 | 4-Chloro-5-sulfamoylanthranilic acid | 4-Chloro-5-sulfamoyl-a

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

ANTHRANILIC ACID, 4-CHLORO-5-SULFAMOYL- | L8S50ZY490 | 2-amino-5-(aminosulfonyl)-4-chlorobenzoic acid | SCHEMBL3040620 | 2-amino-4-chloro-5-sulfamoylbenzoic acid | B2694-106506 | CHEBI:143338 | 4-Chloro-5-sulfamoylanthranilic acid | 4-Chloro-5-sulfamoyl-a

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1S(=O)(=O)N)Cl)N)C(=O)O
• IUPAC Name: 2-amino-4-chloro-5-sulfamoylbenzoic acid
• InChIKey: QQLJBZFXGDHSRU-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1S(=O)(=O)N)Cl)N)C(=O)O
• Molecular Weight: 250.66
• Reaxy-Rn: 663144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=663144&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: 4-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous amides Aminosulfonyl compounds Amino acids Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Aminobenzoic acid - Aminobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Organosulfonic acid amide - Aryl halide - Aryl chloride - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Amine - Hydrocarbon derivative - Organochloride - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene 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

Chemical and Physical Properties

• Molecular Weight: 250.660 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 249.982 Da
• Monoisotopic Mass: 249.982 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 352.000
• 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