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Emedastine

CAT: 0957-S5659-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-S5659-02Size:25 mg
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Description
Emedastine is a potent, high affinity histamine H1-receptor-selective antagonist with Ki of 1.3 ±0.1 nM for H1-receptors while considerably weaker at H2- (K1 = 49,067 ± 11,113 nM) and H3-receptors (Ki = 12,430 ± 1,282 nM) .
CAS Number
87233-61-2
Target
Histamine Receptor
Activity
Neuronal Signaling
Molecular Formula
C17H26N4O
Storage Conditions
2 years -20°C liquid

Chemical Information

Emedastine

Emedastine is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug.

CAS Number87233-61-2
PubChem CID3219
IUPAC Name1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
Molecular FormulaC17H26N4O
Molecular Weight302.4
XLogP2.2
Topological Polar Surface Area33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity341
SMILES
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
InChI
InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKey
KBUZBQVCBVDWKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emedastine
CAS: 87233-61-2
CID: 3219
Formula: C17H26N4O
MW: 302.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass302.21066147
Monoisotopic Mass302.21066147
Topological Polar Surface Area33.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity341
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5404-5Emedastine
275413-01Emedastine difumarate
448160Emedastine-d3
A22158-100Emedastine 100mg
A22158-50Emedastine 50mg
A22158-5Emedastine 5mg

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