Fexofenadine-d6 - ≥98 atom% D,≥98% , CAS No.548783-71-7

CAS: 548783-71-7 Cat. No.: F339242 Molecular Weight: 507.69 EC Number: 974-033-2

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

HY-B0801S | MDL-16455 D6; Terfenadine carboxylate D6 | 4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-alpha,alpha-(dimethyl-d6)benzeneacetic Acid | 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha,alpha- (dimethyl-d6)ph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Fexofenadine-d6 is a H1-Histamine receptor antagonist and a metabolite of terfenadine.

Specifications

Synonyms

HY-B0801S | MDL-16455 D6; Terfenadine carboxylate D6 | 4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-alpha, alpha-(dimethyl-d6)benzeneacetic Acid | 4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-hydroxybutyl]-alpha, alpha- (dimethyl-d6)ph

Specifications & Purity

≥98 atom% D, ≥98%

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.

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 504770514
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770514
• Canonical Smiles: CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O
• IUPAC Name: 3,3,3-trideuterio-2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-(trideuteriomethyl)propanoic acid
• InChIKey: RWTNPBWLLIMQHL-WFGJKAKNSA-N
• INCHI: 1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/i1D3,2D3
• Isomeric SMILES: [2H]C([2H])([2H])C(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)(C(=O)O)C([2H])([2H])[2H]
• Alternate CAS: 83799-24-0 unlabelled
• Molecular Weight: 507.69
• Reaxy-Rn: 6832242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6832242&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylbutylamines Phenylpropanes Aralkylamines Piperidines Tertiary alcohols Trialkylamines Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylbutylamine - Phenylpropane - Aralkylamine - Piperidine - Tertiary alcohol - Amino acid or derivatives - Amino acid - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl 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 Methanol
• Melt Point(°C): 193-196° C
• Molecular Weight: 507.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 507.326 Da
• Monoisotopic Mass: 507.326 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 678.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Wang Yueyuan, Diao Zhipeng, Qu Yuchen, Fan Kai, Feng Chen, Lv Bo, Yu Yunli, Geng Zhou.  (2025)  LC-MS/MS quantification of omadacycline in human plasma for therapeutic drug monitoring: method development and clinical application.  Scientific Reports,  15  (1): (1-8).  [PMID:40730882] [10.1038/s41598-025-13396-3]