Bis(3,5-dibromosalicyl) fumarate - ≥97% , CAS No.71337-53-6

CAS: 71337-53-6 Cat. No.: B274846 Molecular Weight: 671.87 PubChem CID: 5997029

GRADE & PURITY ≥97%

Synonyms

1,4-Bis(2,4-dibromo-6-carboxyphenyl) (2E)-2-butenedioate | 0E07K30TXY | Bis (3,5-dibromosalicyl)fumarate | (E)-2,2'-(Fumaroylbis(oxy))bis(3,5-dibromobenzoic acid) | 2-BUTENEDIOIC ACID (2E)-, 1,4-BIS(2,4-DIBROMO-6-CARBOXYPHENYL) ESTER | AKOS024374924 | (2E

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

1, 4-Bis(2, 4-dibromo-6-carboxyphenyl) (2E)-2-butenedioate | 0E07K30TXY | Bis (3, 5-dibromosalicyl)fumarate | (E)-2, 2'-(Fumaroylbis(oxy))bis(3, 5-dibromobenzoic acid) | 2-BUTENEDIOIC ACID (2E)-, 1, 4-BIS(2, 4-DIBROMO-6-CARBOXYPHENYL) ESTER | AKOS024374924 | (2E

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Potent hemoglobin acylating agent. Cross-links beta chains of hemoglobin. Acylating and anti-sickling agent. Active in vitro and in vivo .

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763985
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763985
• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)OC(=O)C=CC(=O)OC2=C(C=C(C=C2Br)Br)C(=O)O)Br)Br
• IUPAC Name: 3,5-dibromo-2-[(E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxybenzoic acid
• InChIKey: INZBQWPDNWVYFR-OWOJBTEDSA-N
• INCHI: 1S/C18H8Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6H,(H,25,26)(H,27,28)/b2-1+
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)OC(=O)/C=C/C(=O)OC2=C(C=C(C=C2Br)Br)C(=O)O)Br)Br
• PubChem CID: 5997029
• Molecular Weight: 671.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Acylsalicylic acids Phenol esters Halobenzoic acids 3-halobenzoic acids Benzoic acids Phenoxy compounds Benzoyl derivatives Fatty acid esters Bromobenzenes Aryl bromides Enoate esters Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Acylsalicylic acid or derivatives - Acylsalicylic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenol ester - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Halobenzene - Fatty acid ester - Bromobenzene - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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

• Solubility: Soluble in water
• Molecular Weight: 671.900 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 671.691 Da
• Monoisotopic Mass: 667.695 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 656.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1