Balsalazide - Moligand™, ≥99% , CAS No.80573-04-2

CAS: 80573-04-2 Cat. No.: B330840 Molecular Weight: 357.32 EC Number: 617-116-8

GRADE & PURITY Moligand™, ≥99%

Synonyms

Benzoic acid, 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)- | Giazo | Balsalazide Disodium | Balsalazido | HMS2052K19 | KS-5215 | Balsalazida | Q-200671 | BDBM50565694 | CCG-101140 | A839951 | Z2588038982 | (E)-5-((4-(((2-Carboxyethy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Balsalazide is an analogue of Sulfasalazine, and a prodrug of 5-Aminosalicylic Acid.

Specifications

Synonyms

Benzoic acid, 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)- | Giazo | Balsalazide Disodium | Balsalazido | HMS2052K19 | KS-5215 | Balsalazida | Q-200671 | BDBM50565694 | CCG-101140 | A839951 | Z2588038982 | (E)-5-((4-(((2-Carboxyethy

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488183382
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183382
• Canonical Smiles: C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
• IUPAC Name: 5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
• InChIKey: IPOKCKJONYRRHP-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
• Molecular Weight: 357.32
• Reaxy-Rn: 14576617
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14576617&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Beta amino acids and derivatives Salicylic acids Benzoic acids Benzamides Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary carboxylic acid amides Azo compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Beta amino acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a 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

• Melt Point(°C): 254-255°C (lit.)
• Molecular Weight: 357.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 357.096 Da
• Monoisotopic Mass: 357.096 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 545.000
• 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