Furosemide Acyl-β-D-glucuronide - ≥95% , CAS No.72967-59-0

CAS: 72967-59-0 Cat. No.: F333660 Molecular Weight: 506.87

GRADE & PURITY ≥95%

Synonyms

Furosemide glucuronide | FUROSEMIDE ACYL-B-D-GLUCURONIDE | Furosemide Acyl-beta-D-glucuronide | Furosemide Acyl-?-D-glucuronide Allyl Ester | Furosemide acyl glucuronide | Furosemide glucuronate | (2S,3S,4S,5R,6S)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-s

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Furosemide glucuronide | FUROSEMIDE ACYL-B-D-GLUCURONIDE | Furosemide Acyl-beta-D-glucuronide | Furosemide Acyl-?-D-glucuronide Allyl Ester | Furosemide acyl glucuronide | Furosemide glucuronate | (2S, 3S, 4S, 5R, 6S)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-s

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: RNVHHPUYELVHRE-GLRLOKQVSA-N
• INCHI: 1S/C18H19ClN2O11S/c19-9-5-10(21-6-7-2-1-3-30-7)8(4-11(9)33(20,28)29)17(27)32-18-14(24)12(22)13(23)15(31-18)16(25)26/h1-5,12-15,18,21-24H,6H2,(H,25,26)(H2,20,28,29)/t12-,13-,14+,15-,18-/m0/s1
• Isomeric SMILES: C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl
• Molecular Weight: 506.87
• Reaxy-Rn: 59458134
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=59458134&ln=

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 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Hexoses Aminobenzenesulfonamides 4-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Benzenesulfonyl compounds Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Secondary alkylarylamines Beta hydroxy acids and derivatives Chlorobenzenes Pyrans Aryl chlorides Oxanes Organosulfonamides Dicarboxylic acids and derivatives Aminosulfonyl compounds Vinylogous amides Furans Heteroaromatic compounds Carboxylic acid esters Secondary alcohols Amino acids Carboxylic acids Oxacyclic compounds Acetals Polyols Organochlorides Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Hexose monosaccharide - Aminobenzenesulfonamide - Aminobenzoic acid or derivatives - Benzenesulfonamide - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Beta-hydroxy acid - Chlorobenzene - Halobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Aryl chloride - Hydroxy acid - Monosaccharide - Dicarboxylic acid or derivatives - Organosulfonic acid amide - Benzenoid - Oxane - Monocyclic benzene moiety - Pyran - Aryl halide - Vinylogous amide - Furan - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Amino acid - Secondary alcohol - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid - Acetal - Carboxylic acid derivative - Polyol - Organoheterocyclic compound - Secondary amine - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Amine - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• 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 DMSO and Hot Water；Water (Slightly, Heated, Sonicated)
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 143-146° C (dec.)
• Molecular Weight: 506.900 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 506.04 Da
• Monoisotopic Mass: 506.04 Da
• Topological Polar Surface Area: 227.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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