Difenoxin

Base Information

• Chemical Name: Difenoxin
• CAS No.: 28782-42-5
• Molecular Formula: C28H28 N2 O2
• Molecular Weight: 424.53
• Hs Code.: 2933330000
• UNII: 3ZZ5BJ9F2Q
• DSSTox Substance ID: DTXSID0022931
• Nikkaji Number: J21.376D
• Wikipedia: Difenoxin
• Wikidata: Q5275251
• NCI Thesaurus Code: C65381
• RXCUI: 23024
• Pharos Ligand ID: HBTDDTHKTV53
• Metabolomics Workbench ID: 53135
• ChEMBL ID: CHEMBL1201321
• Mol file: 28782-42-5.mol

Synonyms:difenoxin;difenoxin hydrochloride;difenoxin hydrochloride, 14C-labeled;diphenoxylic acid

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Chemical Property of Difenoxin

Chemical Property:

• Vapor Pressure: 7.04E-17mmHg at 25°C
• Boiling Point: 632.7°Cat760mmHg
• PKA: 3.55±0.20(Predicted)
• Flash Point: 336.5°C
• PSA: 64.33000
• Density: 1.175g/cm³
• LogP: 4.94268
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 424.215078140
• Heavy Atom Count: 32
• Complexity: 636

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
• Uses: The active metabolite of Diphenoxylate. Antiperistaltic; antidiarrheal. This is a controlled substance (opiate).
• Therapeutic Function: Antiperistaltic