Emedastine difumarate

Base Information

• Chemical Name: Emedastine difumarate
• CAS No.: 87233-62-3
• Molecular Formula: C17H26N4O•2C4H4O4
• Molecular Weight: 534.63
• Hs Code.: 2933992600
• European Community (EC) Number: 805-825-7
• UNII: 42MB94QOSM
• DSSTox Substance ID: DTXSID2046911
• NCI Thesaurus Code: C61744
• ChEMBL ID: CHEMBL2103739
• Mol file: 87233-62-3.mol

Synonyms:1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate;Emadine;emedastine;emedastine difumarate;KB 2413;KB-2413;KG 2413;KG-2413

Chemical Property of Emedastine difumarate

Chemical Property:

• Vapor Pressure: 3.59E-08mmHg at 25°C
• Melting Point: 148-151°
• Boiling Point: 446.6 ºC at 760 mmHg
• Flash Point: 223.9 ºC°C
• PSA: 182.73000
• LogP: 1.64120
• Storage Temp.: 2-8°C
• Solubility.: Soluble in water, sparingly soluble in anhydrous ethanol, very slightly soluble in acetone.
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 534.23257867
• Heavy Atom Count: 38
• Complexity: 460

Purity/Quality:

98% ^*data from raw suppliers

EmedastineDifumerate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A poison by ingestion.
• Hazard Codes: A poison by ingestion.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• Isomeric SMILES: CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
• Recent NIPH Clinical Trials: Single dose pharmacokinetic study of HP-3060
• Description: Emedastine difumarate, a potent H1-receptor antagonist, was launched in Japan for the treatment of allergic rhinitis and urticaria. Emedastine exerts its antiallergic effect via inhibition of substance P-induced histamine release. It has been demonstrated both in vitro and in vivo that this effect is mediated by the inhibition of Ca2+release from extracellular stores and of Ca2+ influx into mast cells. In a clinical trial with bronchial asthma, emedastine improved asthmatic symptoms in 55.3% of patients. Emedastine is a histamine H1 receptor antagonist (Ki = 1.3 nM). It is selective for histamine H1 over H2 and H3 receptors (Kis = 49 and 12.43 μM, respectively), as well as α1-, α2-, and β1-adrenergic and dopamine D1 and D2 receptors, and the serotonin (5-HT) receptor subtypes 5-HT1 and 5-HT2 at 10 μM. Emedastine inhibits histamine-induced phosphoinositide turnover and intracellular calcium mobilization in primary human conjunctival epithelial cells (HCECs; IC50s = 1.6 and 2.9 nM, respectively). It also inhibits histamine-stimulated secretion of IL-6, IL-8, and GM-CSF by primary HCECs (IC50s = 2.23, 3.42, and 1.50 nM, respectively). Ocular application of emedastine prior to histamine challenge inhibits vascular permeability in guinea pigs. Formulations containing emedastine have been used in the treatment of allergic conjunctivitis.